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  • Computational Chemistry and Molecular Modeling  (8,042)
  • Bone
  • 1
    ISSN: 1433-0385
    Keywords: Schlüsselwörter: Tissue Engineering ; Mesenchymale Stammzellen ; Knochen ; Knorpel. ; Keywords: Tissue engineering ; Mesenchymal stem cells ; Bone ; Cartilage.
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Description / Table of Contents: Abstract. Tissue engineering offers the possibility to fabricate living substitutes for tissues and organs by combining histogenic cells and biocompatible carrier materials. Pluripotent mesenchymal stem cells are isolated and subcultured ex vivo and then their histogenic differentiation is induced by external factors. The fabrication of bone and cartilage constructs, their combinations and gene therapeutic approaches are demonstrated. Advantages and disadvantages of these methods are described by in vitro and in vitro testing. The proof of histotypical function after implantation in vivo is essential. The use of autologous cells and tissue engineering methods offers the possibility to overcome the disadvantages of classical tissue reconstruction – donor site morbidity of autologous grafts, immunogenicity of allogenic grafts and loosening of alloplastic implants. Furthermore, tissue engineering widens the spectrum of surgical indications in bone and cartilage reconstruction.
    Notes: Zusammenfassung. Tissue engineering ermöglicht die Herstellung lebender Konstrukte zum Gewebeersatz durch die Kombination histogener Zellen und biokompatiblen Trägermaterialien. Pluripotente mesenchymale Stammzellen können isoliert, ex vivo vermehrt und ihre gewebetypische Differenzierung durch Faktoren induziert werden. Es wird die Herstellung von Knochen- und Knorpelkonstrukten, deren Kombination sowie gentherapeutische Ansätze dargestellt. Vor- und Nachteile der Methoden werden durch in vitro und in vivo Testung beschrieben. Essentiell ist der Nachweis der gewebetypischen Funktion der Konstrukte nach Implantation in den Defekt. Die Verwendung autogener Zellen und Methoden des Tissue engineerings bietet die Möglichkeit die Probleme des klassischen Gewebeersatzes – Morbidität der autogenen Spenderstelle, Immunogenität des allogenen Transplantats und Lockerung von alloplastischen Implantaten – zu überwinden und erweitert das Indikationsspektrum in der rekonstruktiven Chirurgie.
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  • 2
    ISSN: 1433-0385
    Keywords: Schlüsselwörter: Gentherapie ; Knochen ; Fraktur ; Wachstumsfaktoren. ; Keywords: Gene therapy ; Bone ; Fracture ; Growth factors.
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Description / Table of Contents: Abstract. Gene therapy in orthopedic surgery is a new technic based on the idea of biological tissue healing. External gene segments are transferred to cells that overexpress growth factors locally to achieve this effect. The influence of growth factors on fracture healing is very well documented in the literature. Experimental data demonstrate that defect healing in bone can be accelerated by the application of different cytokines in vivo. Gene transfer is a promising, new technic of in situ tissue engineering that will enter clinics within the next decade.
    Notes: Zusammenfassung. Gentherapie in der Orthopädischen Chirurgie ist eine neue Technik, die auf der Idee basiert, die biologische Gewebeheilung zu unterstützen. Um dies zu erreichen, werden externe Gensegmente auf Zellen transferiert, die in Folge vermehrt Wachstumsfaktoren im Bereich der Fraktur produzieren. Die Wirkung von Wachstumsfaktoren auf die Frakturheilung ist gut dokumentiert. Die bislang durchgeführten tierexperimentellen Studien demonstrieren eine gute Beeinflussbarkeit der knöchernen Defektheilung. Der Gentransfer kann als eine neue erfolgversprechende Technik des in situ Tissue Engineering angesehen werden, mit deren klinischer Anwendung in der nächsten Dekade gerechnet werden darf.
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  • 3
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    Springer
    Materials research innovations 3 (2000), S. 313-323 
    ISSN: 1433-075X
    Keywords: Keywords Glass ; Cell cycle ; Genes ; Bone ; Bioactive materials ; Osteogenesis ; Prostheses ; Omplants ; Ageing ; Osteoblasts
    Source: Springer Online Journal Archives 1860-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: Abstract  Many of the present generation biomaterials are still based upon the early concept that implantable materials should be bioinert and therefore designed to evoke minimal tissue response, if none. However, a growing body of clinical data demonstrates that the long survivability of these materials is hampered by high rates of failure, which is primarily attributed to interfacial instability. It has therefore become understood that this approach is not optimal. Modern approaches implicate the use of biomaterials that can actively interact with tissues and induce their intrinsic repair and regenerative potential. This involves control over the cell cycle, the molecular framework that controls cell proliferation and differentiation. Class A bioactive glass-ceramic materials were the first materials shown to endorse these properties and, depending upon the rate of resorption and release of ions, can create chemical gradients with specific biological actions over cells and tissues. Optimising this bioactive regenerative capacity of Bioactive glass-ceramics offers great hope for producing biomaterials that can stimulate growth, repair, and regeneration of any human tissue.
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  • 4
    Electronic Resource
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    Springer
    Virchows Archiv 436 (2000), S. 74-81 
    ISSN: 1432-2307
    Keywords: Key words Ochronosis ; Bone ; Cartilage ; Arthropathy ; Alkaptonuria
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Abstract  An ochronotic femoral head has been studied morphologically under the light and the electron microscope. Its articular cartilage showed the alterations already reported in the literature, mainly consisting of erosions of the surface, pigment accumulation in chondrocytes and intercellular matrix, chondrocyte degeneration, the formation of pigmented, calcified and uncalcified microshards, and the presence of granulation tissue with macrophagic cells. The changes in bone were less severe than those in cartilage. Pigment was present in the calcified matrix. This did not seem to disturb the organization of the bone tissue, although it was diffusely osteoporotic, perhaps because of limb disuse. The preservation of calcified matrix might depend on the fact that its collagen fibrils are encrusted by mineral substance, which avoids the dangerous effects that the deposition of ochronotic pigment induces in the fibrils of soft connective tissues. On the other hand, the newly formed osteoid matrix remains uncalcified for too short a time to be modified by the pigment. Diffuse or granular pigmentation was found in a few osteocytes, while several of them were condensed or reduced to cellular fragments. Bone resorption often occurred near these osteocytes. However, this did not seem to alter the degree of bone remodelling, possibly because of the relatively low numbers of degenerated or dead osteocytes. Pigment was also contained in the cytoplasmic vacuoles of otherwise active osteoclasts, whereas it was not found in osteoblasts. On the whole, ochronosis in bone seems to induce the same changes as in other connective tissues. However, their severity appears to be limited by calcification, which prevents modifications in collagen fibrils, and by bone remodelling, which to some extent eliminates the oldest, pigment-richest parts of the tissue.
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  • 5
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    Pediatric nephrology 14 (2000), S. 629-635 
    ISSN: 1432-198X
    Keywords: Key words Histomorphometry ; In situ hybridization histochemistry ; Molecular morphometry ; Immunohistochemistry ; Bone
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Abstract  Quantitative histomorphometric assessment of bone biopsies represents a powerful and informative method for the study of metabolic bone diseases. It is the gold standard against which the noninvasive ”diagnostic” markers of bone metabolism as well as newly available therapeutic modalities are tested. With the rapid progress in technology of molecular biology, identification of systemic and local biomolecules known to regulate bone metabolism can now be achieved. The study of localization, levels of expression, and synthesis of these factors in bone and its microenvironment is possible through applications of in situ hybridization histochemistry (ISHH) and immunohistochemistry (IHC). Application of ISHH allows study of specific mRNA expression. IHC determines the presence and distribution of target protein in cells. These two methodologies provide the link between the cellular processes of mRNA transcription and translation to the working protein. Combining the established bone histomorphometric techniques with ISHH and IHC elevates the study of bone to new heights, i.e., cellular and molecular mechanistic issues can now be studied.
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  • 6
    ISSN: 1432-198X
    Keywords: Key words Renal disease ; Bone ; Muscle ; Renal osteopathy
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Abstract  Bone structure and muscular strength of 30 children with renal disease were investigated by peripheral computed tomography and grip strength. Sixteen children suffered from nephrotic syndrome (NS) and had previously been treated with corticosteroids. Fourteen children suffered from chronic renal failure (CRF) ranging from mild renal failure to end-stage renal disease. Six children had received kidney transplants and corticosteroids for immunosuppression. There was a significant decrease in grip strength of children with NS (SD –0.91± 1.5; P=0.042) and children with CRF (SD –1.38±1.4; P〈0.001) compared with normal children. Furthermore, there was a significant correlation between cortical area and grip strength in all children with renal disease (r=0.92; P〈0.0001). Trabecular bone mineral density did not correlate well with grip strength. These findings resemble results found in healthy children. Trabecular bone mineral density was significantly elevated in children with CRF compared with normal children (SD 1.14±1.4; P=0.008).Grip strength as a marker of muscle mass and cortical area as a marker of bone strength correlate well in children with renal disease, similar to the correlation in healthy children. Grip strength is significantly lower in children with NS and CRF compared with normal children. These data suggest that muscular impairment could be involved in renal osteopathy.
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  • 7
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    European radiology 10 (2000), S. 1832-1835 
    ISSN: 1432-1084
    Keywords: Key words: Platyspondyly ; MRI ; Progressive pseudorheumatoid dysplasia ; Bone ; Osteochondrodysplasia
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Abstract. A rare case of progressive pseudorheumatoid dysplasia (PPD) in a 9-year-old girl is presented. Clinically, chronic painless swollen joints, accompanied by progressive motion restriction and progressive walking difficulties, were found. Radiologically, there was enlargement of the epimetaphyseal portions of the large joints, metacarpal heads, and phalanges, and generalized platyspondyly with irregular delineation of the endplates of the vertebral bodies. The radioclinical features at the peripheral joints were originally misdiagnosed as juvenile rheumatoid arthritis (JRA), and the structural spinal abnormalities were neglected and interpreted as Scheuermann's disease. However, the absence of active inflammatory parameters argues against JRA, whereas the low age of onset of the irregularities at the vertebral endplates is an argument against the diagnosis of Scheuermann's disease. The combination of the dysplastic abnormalities of the spine, with platyspondyly and Scheuermann-like lesions at an unusually low age of onset, and radiological features mimicking JRA of the peripheral joints, is the clue to the diagnosis of this rare autosomal-recessive disease. This case is the first to document the MRI features of PPD of the spine.
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  • 8
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    Skeletal radiology 29 (2000), S. 548-552 
    ISSN: 1432-2161
    Keywords: Key words Melorheostosis ; Dysplasia ; Bone ; Lower extremity ; Radiographs ; Specimen radiographs
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Abstract  Melorheostosis is an unusual mesenchymal dysplasia, which commonly presents on radiographs as longitudinal bars of hyperostosis in osseous structures. We present a case of melorheostosis in the lower extremity of a 20-year-old woman for which detailed radiologic– pathologic correlation was achieved due to amputation of the involved limb.
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  • 9
    ISSN: 1615-3146
    Keywords: Key words Alkaline phosphatase ; Bone ; Lectin precipitation ; Fracture ; Osteoblast activity
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Abstract Serum activity of bone specific alkaline phosphatase, a product of differentiated osteoblasts, is thought to mirror fracture healing. The precise time course after various conditions involving bone healing is, however, poorly described. The aim of our study was to evaluate sequential changes of bone alkaline phosphatase over a period of 20 weeks in traumatized patients with and without bone injuries. The bone isoenzyme of alkaline phosphatase was determined in frozen serum samples using a new automated procedure based on the wheat germ lectin precipitation method. Patients were stratified into different groups: 1. ST – soft tissue injury without bone participation; 2. DF – diaphysial fracture of tibia or femur; 3. MT – patients suffering from multiple traumas; 4. PF – proximal femur fracture, treated with dynamic hip screw; and 5. EP – femur neck fracture, treated with cemented endoprosthesis. Similar values were obtained in all measured groups on the day of admission (ST 35.83±6.15 U/l; PF 27.37±4.43 U/l; EP 31.09±7.42 U/l). In the following measurements, enzyme activity decreased significantly in all groups to reach a nadir within the first week, ranging between 41 and 82% of the activity immediatly postoperative. Thereafter, a substantial increase occurred in all groups investigated. In the ST group, this increase led to an activity level that was comparable to the first posttraumatic value (39.06±7.81 U/l). In contrast, average values in all other groups revealed a further increase, which was significantly elevated compared to measurements taken the first day after trauma (DF 74.36±10.84 U/l; MT 177.87±30.0 U/l; PF 93.39±22.08 U/l; EP 51,52±7.33 U/l). Additionally, the time to reach the peak in enzyme activity differed between groups. In the MT group, it was observed as early as 3 weeks after injury, in the DF group the peak was reached as late as 6 weeks after trauma. The results of the study indicate that bone alkaline phophatase activity undergoes a specific pattern of changes after trauma. It may be assumed that the initial decrease is part of a general stress response to trauma and operation. The subsequent increase seems to depend from the magnitude of bone repair and the type of fracture healing, e.g. diaphysial fracture healing takes longer time than cancellous bone healing. These results seem to be a useful basis in order to establish a laboratory monitoring of fracture healing in subsequent studies.
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  • 10
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    Annals of biomedical engineering 28 (2000), S. 1200-1209 
    ISSN: 1573-9686
    Keywords: Bone ; Bone fluid ; Mixing ; Lacunar-canalicular porosity ; Metabolism ; Mass transport ; Poroelasticity
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine , Technology
    Notes: Abstract A mathematical model is developed to explain the fundamental conundrum as to how during cyclic mechanical loading there can be net solute (e.g., nutrient, tracer) transport in bone via the lacunar-canalicular porosity when there is no net fluid movement in the canaliculi over a loading cycle. Our hypothesis is that the fluid space in an osteocytic lacuna facilitates a nearly instantaneous mixing process of bone fluid that creates a difference in tracer concentration between the inward and outward canalicular flow and thus ensures net tracer transport to the osteocytes during cyclic loading, as has been shown experimentally. The sequential spread of the tracer from the osteonal canal to the lacunae is investigated for an osteon experiencing sinusoidal loading. The fluid pressure in the canaliculi is calculated using poroelasticity theory and the mixing process in the lacunae is then simulated computationally. The tracer concentration in lacunae extending radially from the osteonal canal to the cement line is calculated as a function of the loading frequency, loading magnitude, and number of loading cycles as well as the permeability of the lacunar-canalicular porosity. Our results show that net tracer transport to the lacunae does occur for cyclic loading. Tracer transport is found to increase with higher loading magnitude and higher permeability and to decrease with increasing loading frequency. This work will be helpful in designing experimental studies of tracer movement and bone fluid flow, which will enhance our understanding of bone metabolism as well as bone adaptation. © 2000 Biomedical Engineering Society. PAC00: 8716Uv, 8719Rr, 8716Ac
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  • 11
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    Supportive care in cancer 8 (2000), S. 398-404 
    ISSN: 1433-7339
    Keywords: Key words Bisphosphonate ; Hypercalcemia ; Breast cancer ; Bone ; Osteoclast
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Abstract  Bisphosphonates are now the standard treatment for tumor-induced hypercalcemia (TIH), and pamidronate can normalize serum Ca in at least 90% of the patients treated for the first time. However, there are few data on the treatment of TIH when it recurs, and published results are contradictory. We studied 29 patients with solid tumors, 14 of whom had breast cancer and all of whom were naive to bisphosphonate therapy. They were retreated with pamidronate (median dose 1 mg/kg for both courses) for recurrence of TIH after a median interval of 78 (range 7–297) days. Fourteen of them, 7 of whom had breast cancer, were treated a third time 28 (range 5–79) days after the second course (median dose of pamidronate 1.5 mg/kg). Baseline Ca levels were not significantly different before each course, but the nadirs after each treatment progressively increased, 9.3±0.2 mg/dl, 10.5±0.3 mg/dl, and 12.3±0.4 mg/dl after the 1st, 2nd and 3rd administrations, respectively (P〈0.05). The percentage of treatment failures also progressively increased: 10%, 31% and 85% (P〈0.05). This decreased hypocalcemic effect was essentially observed in patients without bone metastases or with tumors other than breast cancer. Thus, in patients without bone metastases, Ca levels did not decrease at all after the 3rd course, whereas the responses were not significantly different between the three courses in patients with bone metastases. Baseline urinary hydroxyproline, a marker of bone resorption, increased progressively from course to course, especially in patients with bone metastases or breast cancer, but this was not the case for parameters of bone formation. There was also a progressive increase in PTHrP levels accompanied by an increase in the number of patients with enhanced kidney reabsorption of Ca and a decrease in the threshold for Pi excretion, which was significant in patients without bone metastases. In conclusion, pamidronate was progressively less efficient when hypercalcemia recurred. This was observed mainly in patients with hypercalcemia of humoral origin. Tumor progression is accompanied by an enhanced release of osteolytic factors, notably PTHrP, that increase bone resorption and enhance kidney calcium reabsorption, especially in patients without bone metastases. When both phenomena occur, the response to bisphosphonates becomes minimal and the usefulness of therapy questionable.
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  • 12
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    European journal of plastic surgery 23 (2000), S. 301-304 
    ISSN: 1435-0130
    Keywords: Key words Titanium ; Implants ; Bone ; TOF–SIMS
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Abstract  In order to study commercially pure (CP) titanium bone interaction and integration mechanism, titanium implant bone interface formed for 1, 3 and 6 months was examined and analyzed by advanced TOF–SIMS analysis. The results obtained show: 1) Titanium and bone tissue integrated closely; 2) The action between CP titanium and bone tissue is a reactive process; both physical and chemical integration occur at the titanium–bone interface; 3) Titanium diffuses into the bone tissue, though the diffusion density is limited; 4) The diffusion area of titanium into bone tissue noted during the follow-up period is up to 100 μm. In this paper the titanium bone integration mechanism was studied, both at molecular and anatomic level.
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  • 13
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    European journal of plastic surgery 23 (2000), S. 423-428 
    ISSN: 1435-0130
    Keywords: Key words Absorbable ; Bone ; Membrane ; Osteogenesis ; Polyglycolide ; Tissue engineering
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Abstract  This study is part of a series of studies evaluating self-reinforced polyglycolide (SR-PGA) membranes. The aim of this study was to evaluate the effect of SR-PGA membrane on osteogenesis in order to assess its use in tissue engineering and bone regeneration. SR-PGA membranes (15×20 mm) were implanted over the femoral diaphyseal bone of 27 Wistar rats (over the periosteum). Each membrane was stabilized using a Dexon suture cerclage. Rats were followed-up for 1, 2, 3, 6, 8, 15 and 30 weeks. Histology and microradiography were used to evaluate bone formation. The membranes were excised and tested for their tensile strength properties, the results of which are published in a separate report. Bone formation periosteally was seen in 21/27 cases (77.8%, confidence interval 57.7–91.4). It occurred in all cases at 1, 2 and 3 weeks. At 6 weeks, it was seen in three out of four cases but at 8 weeks, only in one out of three cases. Bone formation seen as thickened cortex was detected at 15 weeks in all of the three cases and at 30 weeks in three out of six cases. Hence, bone formation was seen in most of the cases when SR-PGA membranes were applied around rats’ femora. They can be recommended for use in bone tissue engineering and regeneration.
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  • 14
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    Journal of bone and mineral metabolism 18 (2000), S. 305-316 
    ISSN: 1435-5604
    Keywords: Key words Utah paradigm ; Bone ; Joint ; Ligament ; Biomechanics ; Osteoporosis
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Abstract In a 1960 paradigm of skeletal physiology, effector cells (chondroblasts, fibroblasts, osteoblasts, osteoclasts, etc.) regulated by nonmechanical agents wholly determined the architecture, strength, and health of bones, joints, fascia, ligaments, and tendons. Biomechanical and tissue-level phenomena had no roles in that paradigm. Subsequent studies and evidence slowly revealed skeletal tissue-level mechanisms and their functions, including biomechanical ones, as well as "game rules" that seem to govern them. That slow discovery process found that effector cells are only parts of tissue-level mechanisms, as kidney cells are only parts of nephrons and wheels are only parts of cars. Normally all those things help to determine skeletal architecture, strength, and health, and adding them to the 1960 paradigm led to the still-evolving Utah paradigm of skeletal physiology that concerns, in part, how load-bearing skeletal organs adapt to the voluntary mechanical loads on them. That caused controversies this article does not try to resolve; instead, it describes some issues they concern. In that regard, controversy can depend on how one assesses the relevance of facts to a problem more than on their accuracy. If a paradigm added new facts to a former one and the new one's advocates viewed all those facts as relevant, but the former's advocates questioned the relevance of some of the new facts, their views about a problem could differ even though each view depended on accurate facts. Readers would make their own judgments about the bearing of those ideas on this article's content.
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  • 15
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    Journal of orthopaedics and traumatology 1 (2000), S. 11-16 
    ISSN: 1590-9999
    Keywords: Key words Hydroxyapatite ; Bone ; Interface ; Electron microscopy
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Abstract We performed a back-scattered electron microscopy analysis of the interface between newly formed bone and hydroxyapatite coating, in an experimental rabbit model. Twenty cylinders made of Ti6A14V and coated with hydroxyapatite at different crystallinity were implanted in the distal femural canal and retrieved at 4, 8, 26 an 34 weeks. Crystallinity of the coating varied from 90% to 60% and thickness varied between 50 and 100 μm. Osteocytes were detectable a few micrometers in proximity of the coating. They produced new bone which was so tightly apposed to the coating that high magnification BSEM did not resolve any discontinuity at the interface. This was not observed in uncoated implants. Degradation of the hydroxyapatite coating is not a simple hydrolytic process because newly formed bone is remodelled in areas were a tight apposition with hydroxyapatite is present. The coatint itself is likely to be attacked by the resorptive action of multinucleated giant cells and osteoclasts. In conclusion, response to coated samples is morphologically characterized by tight apposition with bone. The substitution of areas of the coating by newly formed bone is possible.
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  • 16
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    Diseases of the colon & rectum 42 (1999), S. 1225-1227 
    ISSN: 1530-0358
    Keywords: Colon cancer ; Adenocarcinoma ; Intramuscular metastasis ; Bone ; Heterotopic ossification ; Soft tissue tumor
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Abstract PURPOSE: This report presents a patient who developed severe buttock pain because of an ossified intramuscular metastasis from a sigmoid colon cancer. METHODS: This is a case report and review of the literature for intramuscular metastasis from colon cancer. RESULTS: Computed tomography and magnetic resonance imaging showed a soft-tissue mass with heavy calcification. Histologically, mature compact bone was observed with adenocarcinoma cells dispersed among the bony trabeculae. CONCLUSION: When an intramuscular mass is seen, even if it contains extensive calcification, metastasis from colon cancer should be included in differential diagnosis.
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  • 17
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    Skeletal radiology 28 (1999), S. 90-95 
    ISSN: 1432-2161
    Keywords: Key words DXA ; Bone ; Cadaver ; Biomechanics ; Metastases ; Fracture
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Abstract  Objective. To determine whether the load-bearing capacity of human proximal femora with metastatic defects can be predicted from the bone mineral content. Design. The bone mineral content (BMC) of the total proximal femur was measured by dual-energy X-ray absorptiometry (DXA). The femurs were loaded so as to simulate stair ascent or external rotation. Patients. Simulated lytic defects were created using specialized cutting tools in the intertrochanteric region of 32 human cadaveric femora. Bone density measurements were made before and after creating defects. Results. A linear relation could be used to predict failure load from BMC or bone mineral density. The slope of the linear relation was greater for loads representing external rotation than for loads representing stair ascent. The linear relations suggest that the BMC measurements account for both the density of the host bone and the amount of bone removed by the defect. Conclusions. The data suggest that between 70% and 80% of the variation in failure load of human femora with lytic metastatic defects can be predicted from the BMC and that relations between BMC and failure load are sensitive to the type of loading. Combined with information on the loads associated with the activities of daily living, these data may be used to help identify patients in whom prophylactic stabilization might prevent a pathologic fracture.
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  • 18
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    Mund-, Kiefer- und Gesichtschirurgie 3 (1999), S. 140-145 
    ISSN: 1434-3940
    Keywords: Schlüsselwörter Konfokale Laser-Scanning-Mikroskopie ; Dunkelfeldmikroskopie ; Bisbenzimidmarkierung ; Knochen ; Strahlenfolgen ; Radiogener Osteozytentod ; Key words Confocal laser scanning microscopy ; Microscopy ; Bisbenzimide labelling ; Bone ; Radiation effects ; Osteocytes ; Osteoradionecrosis
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Description / Table of Contents: Early radiation effects on human bone may lead to osteoradionecrosis (ORN). Direct bone cellular lesions [28] as well as fibrous degeneration of blood vessels [21] are considered to be pathologically relevant. Only few data on initial subclinical radiation effects are available. Patients were grouped according to the dose of radiation and clinical findings. Group 1: sound human bone of lower jaw, mostly collected during orthodontic surgery (n = 10 patients); group 2: specimens of lower jaw from patients with ORN (n = 12 patients); group 3: specimens of lower jaw from patients with head and neck cancer who were preoperatively treated with 36 Gy radiation; group 4: specimens of lower jaw from patients with head and neck cancer (n = 9) who were treated with 60–70 Gy radiation. Specimens were studied by confocal laser scanning microscopy (CLSM), by conventional light microscopy (DL) and by flourescence darkfield microscopy (DFM) after bisbenzimide staining (H 33258) of the viable cellular nuclei. For the correlating study of identical areas in CLSM and DL the specimens were prepared according to the sawing and grinding technique [8]. All the radiated bony specimens, regardless of the dose of radiation, showed areas of extensive or total loss of vitality of the osteocytes. This finding was also evident after 36 Gy and a short interval between radiation and sample collection (group 3). Additionally, in CLSM micromorphologic lesions of the lamellate structure were seen. With these results we can confirm the loss of vitality of the osteocytes as an initial radiation effect as described earlier [10, 23, 28]. In addition to these findings, alteration of the lamellate microstructure was found in the early phase after radiation. The functional and mechanical significance of these findings should be the subject of further studies.
    Notes: Für die infizierte Osteoradionekrose (IORN) des Kiefers werden unterschiedliche pathogenetische Mechanismen initialer Strahlenfolgen im Knochen diskutiert: Wichtige Parameter sind dabei die direkte Zellschädigung der Osteozyten [28] und die Gefäßfibrosierung [21]. Bislang liegen wenige Kenntnisse zum Ausmaß der initialen, subklinischen Veränderungen vor. 4 Probengruppen wurden anhand verschiedener Patientenkollektive definiert: Gruppe 1: gesunde Unterkieferproben meist von orthodontischen Operationen (n = 10 Patienten); Gruppe 2: Unterkieferproben mit manifester IORN (n = 12 Patienten); Grruppe 3: Unterkieferproben nach 36 Gy präoperativer Radio(chemo)therapie (n = 9 Patienten); Gruppe 4: Unterkieferproben nach 60–70 Gy Bestrahlung ohne Hinweise auf IORN (n = 9 Patienten). Alle Proben wurden histotomographisch mit konfokaler Laser-Scanning-Mikroskopie (CLSM), durchlichtmikroskopisch (DL) und dunkelfeldmikroskopisch (DFM) nach Fluoreszenzmarkierung des intakten Zellkerns (Bisbenzimid H 33258) untersucht. Korrelierende Histologien identischer Probenareale erfolgten an Trenndünnschliffen [8]. Als Ergebnisse wurden gefunden: 1. Alle unterschiedlich bestrahlte Knochenproben zeigten Areale mit weitgehendem bis vollständigem Verlust vitaler Osteozyten. Diese Strahlenfolge trat auch schon nach 36 Gy und kurzem Intervall bis zur Operation (Gruppe 3) auf. 2. Im CLSM zeigten sich zusätzlich mikromorphologische Veränderungen der lamellären Struktur, die zwischen den Probengruppen progredient waren. Hieraus können folgende Schlußfolgerungen gezogen werden: 1. Der vorbeschriebene Vitalitätsverlust der Osteozyten [10, 23, 28] konnte als sehr frühe, initiale, radiogene Läsion bestätigt werden. 2. Zusätzlich zeigten sich Veränderungen der lamellären Mikroarchitektur des Knochens als frühe und im Gruppenvergleich progrediente Strahlenläsion. Die mikromechanisch funktionelle Bedeutung dieser Veränderung muß in weiterführenden Untersuchungen eruiert werden.
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  • 19
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    European journal of orthopaedic surgery & traumatology 9 (1999), S. 251-254 
    ISSN: 1432-1068
    Keywords: Bone ; Scintigraphy ; symptomatic ; Knee ; Arthroplasty ; Os ; Scintigraphie ; Genou ; Arthroplastie ; Symptomatique
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Description / Table of Contents: Résumé Objectif: Evaluation de la scintigraphie osseuse dans l'arthroplastie totale de genou douloureux. Lieu: Hôpital universitaire, Maastricht et Hôpital Maasland, Sittard. Projet: Investigation clinique retrospective. Méthode: Les dossiers cliniques de 27 patients ayant subi une scintigraphie de l'os, ont été étudiés afin d'analyser les plaintes et la façon de décider le diagnostic. Ces patients avaient des symptômes persistants après l'arthroplastie totale du genou. En plus ont été étudiées les radiographies conventionelles et les scanographies isotopes, sans connaître les dossiers cliniques. Sur la base de ces données nous avons évalué les cas dans lesquels la scanographie isotope du genou a contribué de façon décisive au traitement future. Résultats: La scanographie isotope ne contribue pas à la planification du traitement, si l'examen physique ou les radiographies conventionelles n'ont pas apporté de diagnostic clinique. Il s'agissait ici de 37 % des patients de cette série. Dans les cas où le diagnostic clinique était fait, la scanographie isotope a influencé la décision de diagnostic de 65 % des patients. Cependant, pour les autres patients avec diagnostic clinique (35 %), ce ne fut pas le cas. Conclusion : La répresentation radionucléide est de valeur limitée dans le diagnostic d'une arthroplastie symptomatique totale du genou. Elle peut supporter ou rejeter un diagnostic clinique mais entraînera rarement un changement de traitement, dans l'absence de constatations anormales pendant les examens physiques ou radiologiques.
    Notes: Summary Objective: Determination of the value of bone scanning in symptomatic total knee arthroplasties. Setting Academic Hospital Maastricht and Maasland Hospital Sittard. Design: Retrospective clinical investigation. Method: The clinical reports of 27 patients, who underwent a bone scintigraphic study, were investigated for complaints and analysis of diagnostic decision making. These patients had persistent symptoms after total knee arthroplasty. In addition, conventional radiographs and the isotope scans were studied without knowledge of the clinical records. Based on these data we evaluated in which cases isotope scanning of the knee had contributed decisively to the further treatment. Results: Isotope scanning did not contribute to the treatment planning if physical examination or conventional radiographs had not led to a clinical diagnosis. This comprised 37% of the patients in our series. If a clinical diagnosis was present, isotope scanning did influence decision making in 65% of the patients. However in the remaining patients with a clinical diagnosis (35%) this was not the case. Conclusion: Radionuclide imaging is of limited value in the diagnostic process of symptomatic total knee arthroplasty. It may support or reject a clinical diagnosis, but in the absence of abnormal findings at physical examinations or radiologic studies, it seldom will induce a change in treatment
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  • 20
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    European journal of orthopaedic surgery & traumatology 9 (1999), S. 161-165 
    ISSN: 1432-1068
    Keywords: Bone ; Bone substitutes
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary Biocompatible calcium phosphate ceramics has been used for several years in orthopeadic surgery. We have been using two new synthetic biphasic calcium phosphate ceramics (BCP) since September 1996 for bone defect filling in any orthopaedic or trauma operation where autograft use was not possible or even wanted. The first, Eurocer 400® has 300 to 500 micron wide macropores with a totally interconnected porosity. This salt seed like product can be used in bone defect filling, when solidity is not a major concern. The second, Eurocer 200® has not totally interconnected 200 micron large pores. Its main characteristic is a mechanical resistance up to 30 Mpa. We use it in any case of weight-bearing surgery. Different sizes and presentation forms are available and will be chosen according to the recipient site shape. We report one hundred and fifty cases with a six to thirty month follow-up. In one third of the patients hip revision surgery was addressed. Another third concerned recent trauma or sequelae cases,.whereas the last third involved cold orthopaedic procedures. General principles are the need of a living and non-infected site after thorough debridement if necessary. Osteocompatibility of calcium phosphate ceramic is confirmed by our results. We report no mechanical failure. In all cases X-rays show a progressive integration, with new bone formation. Our substitutes have been histologically studied in nine cases, four to fifteen months after implantation. New bone formation around and in the substitute is impressive. Indeed, their good mechanical properties without loss of biological quality is the most relevant feature of these BCPs, leading to a wider indication field; therefore we have now abandoned the use of any bony auto, allo or xenograft.
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  • 21
    ISSN: 1433-7347
    Keywords: Key words Anterior cruciate ; ligament reconstruction ; Bone ; tunnel enlargement ; Hamstring ; tendons ; Magnetic resonance ; imaging ; Radiographic evaluation
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine , Sports Science
    Notes: Abstract The aim of this study was to describe the contrast-enhanced magnetic resonance imaging (MRI) appearance of bone tunnel enlargement detected on radiography after anterior cruciate ligament (ACL) reconstruction with semitendinosus and gracilis tendon endobutton (STG-endobutton) fixation technique. Fourteen patients with a STG-endobutton ACL reconstruction were examined 3 months (n = 1), 1 year (n = 1) and 2 years (n = 12) postoperatively. An age- and sex-matched group with a bone–patellar tendon–bone (BTB) autograft ACL reconstruction with similar follow-up was taken as control. Data on clinical examination, laxity and isokinetic muscle torque measurements, anteroposterior and lateral view radiography were obtained, and knee scores (Lysholm and Tegner) were collected. Contrast-enhanced MRI was performed in the STG-endobutton group with a 1.5-T imager. There were no statistical differences between the groups with respect to clinical findings, stability tests, or knee scores. In the STG-endobutton group the average femoral and tibial bone tunnel diameter detected on anteroposterior view radiography had increased at 2-year follow-up by 33% and 23%, respectively. On MRI the ligamentous graft itself was not enhanced by the contrast medium whereas periligamentous tissue within and around the STG graft bundles showed mild contrast enhancement. In conclusion, the MRI results suggest that enhancing periligamentous tissue accumulated in and around the STG graft associated with the tunnel expansion. In spite of the significant bone tunnel enlargement observed on the follow-up radiography the STG-endobutton knees were stable and the patients satisfied.
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  • 22
    ISSN: 1432-5233
    Keywords: Key words Non-enzymatic glycosylation ; Advanced glycation endproducts ; Receptor for advanced glycation endproducts ; Diabetes mellitus ; Osteoblasts ; Bone ; Osteopenia
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Abstract Advanced glycation endproducts have been implicated in the development of diabetic complications. In addition, these products could also mediate certain bone alterations such as diabetic osteopenia. Several receptors specific for advanced glycation endproduct-modified proteins have been characterized in different cell types, contributing to the recognition and degradation of senescent proteins. In the present report, we investigated the possible presence of advanced glycation endproduct-binding proteins on osteoblast-like cells. Both UMR106 and MC3T3E1 cell lines express specific advanced glycation endproduct-binding sites, with an affinity constant between 0.4 and 1.7 · 106 M−1, depending on the stage of osteoblastic differentiation; and with a receptor capacity of 1.5–2.0 · 107 sites/cell. Osteoblast-like cells were also found to participate both in the uptake and degradation of advanced glycation endproduct-modified bovine serum albumin at 37°C. Radiolabelled ligand blotting studies confirmed the presence of several membrane binding proteins, with apparent molecular masses of 50, 45–40, 30, 25 and 18 kDa; the major bands corresponded to 30 and 25 kDa proteins. This study provides evidence of the presence of advanced glycation endproduct-specific binding sites, and for their regulation with the stage of differentiation, in two osteoblast-like cells in culture.
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  • 23
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    European journal of trauma 25 (1999), S. 230-236 
    ISSN: 1615-3146
    Keywords: Aneurysmatische Knochenzyste ; Knochentumor ; Hand ; Aneurysmal bone cyst ; Bone ; Hand
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Description / Table of Contents: Abstract The aneurysmal bone cyst localizised at the longfingers of the hand is an extremely rare clinical entity, particularly considering the age and the distinct aggressiveness in our case. In this specific case of a 53-year-old male the differentialdiagnosis as well as problems of the aneurysmal bone cyst with affection of the phalangeal bone will be discussed. Furthermore the various possibilities of therapy will be focussed on. At first the patient was treated with curettage followed by bone grafting. Already 5 months later a local recurrence appeared. The proximal phalangeal bone and the metacarpophalangeal joint V were almost distroyed. Aiming at preservation of a high funcionality of the hand we amputated the 5th finger in the metacarpophalangeal joint.
    Notes: Zusammenfassung Die aneurysmatische Knochenzyste mit Lokalisation an der Hand, insbesondere an den Phalangen, ist ein extrem seltenes Krankheitsbild. Auch das Alter des Patienten und die ausgeprägte Aggressivität unseres Falles sind bemerkenswert. Anhand der Krankengeschichte eines 53jährigen Mannes mit Befall der Grundphalanx des fünften Fingers der rechten Hand werden die Problemstellung bzw. Differentialdiagnose verdeutlicht und die verschiedenen Therapiemöglichkeiten besprochen. In unserem Fall wurde zunächst eine Kürettage mit anschließender Spongiosaaufftüllung durchgeführt. Bereits nach fünf Monaten kam es zu einem aggressiven Rezidiv mit Zerstörung der gesamten Grundphalanx und des Grundgelenks, so daß wir uns schließlich unter Berücksichtigung der bestmöglichen Funktion der Hand für eine Amputation des Kleinfingers entschieden haben.
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  • 24
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    Reproduktionsmedizin 15 (1999), S. 405-409 
    ISSN: 1434-808X
    Keywords: Schlüsselwörter Estrogenrezeptoren ; Knochen ; Arteriosklerose ; Endometrium ; Zentralnervensystem ; Key words Estrogen receptors ; Bone ; Arteriosclerosis ; Endometrium ; Central nervous system
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Description / Table of Contents: Summary Almost each cell in the body is estrogen-receptive. The strength of estrogen influence on organs or organ systems, however, may vary. Thus, estrogen withdrawal may have more or less severe pathophysiological consequences. Recently, the existence of two estrogen receptors has been established (estrogen receptor α and β = ERα and ERβ and several splice variants of these two basic receptor types have been desribed). This, together with our increasing knowledge about tissue-specific enhancer and repressor genes now allows a better understanding of the organ-specific effects of estrogens. In view of gynecological endocrinology, hormone replacement therapy with estrogens is beneficial for most organs in the body (bone, cardiovascular system, CNS). However, pure estrogen therapy may have deleterious effects in the endometrium of the uterus because it may initiate the development of uterine cancer. In the uterus of most species studied so far, no ERβ but only the classical ERα gene has been described. Hence, drug companies have now intensively begun to search for ERβ-specific estrogens. The first, relatively specific, non-steroidal product that addresses primarily the ERβ is the drug raloxifen, which has been recently introduced clinically. However, also some natural phyto-estrogens appear to be ERβ-specific.
    Notes: Zusammenfassung Fast jede Körperzelle ist estrogenrezeptiv. Es gibt allerdings Organe und Organsysteme, die besonders unter dem Einfluß von Estrogenen stehen und die sich bei Estrogenmangel krankhaft verändern können. Die vielfältigen Wirkungen von Estrogenen konnten nicht vollständig verstanden werden, solange die Existenz von nur einem Estrogenrezeptor quasi ein Dogma war. Erst die Klonierung eines zweiten (Estrogenrezeptor β = ERβ) sowie das bessere Verständnis von gewebespezifischen Enhancer- und Repressor-Genen konnten die vielfältigen und z. T. organspezifischen Wirkungen der Estrogene aufklären. Aus der Sicht der gynäkologischen Endokrinologie ist die Hormonersatztherapie mit Estrogenen für fast alle Organe des Körpers (Knochen, Herz-Kreislauf-System, Zentralnervensystem) segensreich. Eine nicht gestagenbegleitete Estrogentherapie kann allerdings verheerende Folgen am Endometrium mit Entwicklung eines Corpus-Karzinoms haben. Da der Uterus praktisch kein ERβ sondern nur den klassischen ERα exprimiert, hat eine intensive Suche nach ERβ-spezifischen Estrogenen begonnen. Ein erstes, halbwegs spezifisches nicht-steroidales Produkt scheint das kürzlich in die Klinik eingeführte Raloxifen zu sein, aber auch einige Phytoestrogene scheinen ERβ-spezifisch zu wirken.
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  • 25
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    International journal of legal medicine 112 (1999), S. 195-197 
    ISSN: 1437-1596
    Keywords: Key words Trauma ; Calcification ; Bone ; Embolism ; Autopsy
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine , Law
    Notes: Abstract Embolism of bone marrow to the lungs is a quite frequent finding after trauma but transport and deposition of solid bone is rarely seen, which may simply be because pulmonary calcifications are not recognized as bone fragments. We report on three patients with embolism of bone spicules to small lung arteries of about 0.5 mm in diameter which were plentiful in two of the patients on postmortem examination. However, the true nature of the emboli was only recognizable after decalcification of lung tissues. It appears that trauma occurring in a septic bone lesion has the greatest chance to provoke bone embolism. The bone spicules do not usually occlude vessel lumina and thus do not severely disturb the blood circulation in the lungs. The bone fragments become covered by endothelium and can remain recognizable for months or even years.
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  • 26
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    Annals of biomedical engineering 27 (1999), S. 508-516 
    ISSN: 1573-9686
    Keywords: Angiogenesis ; Artery ; Bone ; Creeping substitution ; Leukocytes ; Osteocytes ; Reperfusion injury ; Trauma
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine , Technology
    Notes: Abstract An in vivo model has been developed for chronic observation of the effects of ischemia on cortical bone remodeling and perfused vascularity. Diaphragm occluders were implanted around the right common iliac artery of four rabbits and inflated to produce 10 h of ischemia to the limb. Microcirculation was monitored with intravital microscopy of injected fluorescent microspheres and FITC-Dextran 70 through a bone window, the tibial bone chamber implant (BCI). Bone resorption and apposition in the BCI were indicated with mineralization dyes. Between 2 and 12 h following release of the occluder, secondary ischemia/no-reflow and other evidence of reperfusion injury were observed. Vessel damage was suggested by abnormally high leakage of FITC-D70 from the few vessels perfused during secondary ischemia. In the weeks following occluder release perfused vasculature increased beyond pre-occlusion levels. Net bone resorption reached a maximum when vascularity passed normal levels. In order to further validate the arterial occlusion model for osteonecrosis, techniques for (1) confirming bone death and (2) detecting increased leukocyte adherence to endothelial cells were added. The dead cell stain Ethidium homodimer-1 was used to tag dead osteocytes immediately after occlusion and produced a measure designated “osteonecrosis index.” To detect leukocytes adhering to vessel walls, carboxyfluorescein diacetate, succinimidyl ester was injected at occluder release. An increase in the number of adherent leukocytes was detected. © 1999 Biomedical Engineering Society. PAC99: 8764Rr, 8717-d, 8719Tt
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  • 27
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    Mund-, Kiefer- und Gesichtschirurgie 2 (1998), S. 141-145 
    ISSN: 1434-3940
    Keywords: Schlüsselwörter Konfokale Laser-Scanning-Mikroskopie ; Knochen ; Histotomographie ; Key words Confocal laser scanning microscopy ; Bone ; Histotomography
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Description / Table of Contents: Objectives: Fixation (formalin), decalcification (sections) or mechanical treatment (grinding) all bear the risk of artifacts occurring during hard-tissue histology. Because studies on the etiology of pathological changes mostly focus on subclinical lesions, artifacts can simulate early changes or even be superimposed on existing changes. The objective of this study was to determine how artifacts can be reduced. Material and methods: In confocal laser scanning microscopy (CLSM) a focused laser beam scans the surface of the specimens and penetrates into the tissue. The intensity of the remitted light is recorded. The confocal effect is due to an extremely small aperture (pinhole), excluding light from out-of-focus planes of the sample. By stepwise movement of the object table, a tomographic series of tomographic images is obtained. Sound cortical bone samples of the lower jaw (n = 20) were studied by light microscopy and by CLSM, visualizing identical areas of a ground sectioned sample after H & E staining. Additionally, embedded and fresh blocks of tissue of the same bone sample were studied histotomographically in the CLSM. Results: (1) Light microscopic micromorphology of cortical bone can be visualized adequately in the CLSM; (2) many structures that can be visualized by light microscopy only after special staining (e.g., osteozyte processes) can be visualized by the CLSM using sample blocks without pretreatment. Conclusion: (1) Nondestructive subsurface histotomography by CLSM totally excludes mechanical artifacts; (2) physicochemical artifacts can be handled more easily because fresh samples can be studied; (3) pseudo-three-dimensional imaging allows histological interpretation of the tissue that is equivalent to macroscopic tomographic techniques (CT, MRT).
    Notes: Durch Fixierung (Formalin), Entkalkung (Schnitte) oder mechanische Bearbeitung (Schliffe) besteht bei der Hartgewebshistologie das Risiko physikalisch-chemischer oder mechanischer Artefakte. Da Studien zur Ätiopathogenese pathologischer Veränderungen meist auf subklinische Läsionen zielen, besteht die Gefahr, daß Artefakte frühe Veränderungen vortäuschen oder vorhandene überdecken. Es wird der Frage einer artefaktminimierten Histologie nachgegangen. Bei der konfokalen Laser-Scanning-Mikroskopie (CLSM) rastert ein monochromatischer Laserstrahl über die Probenoberfläche und dringt in das Gewebe ein. Die Intensität der remittierten Strahlung wird in einem Detektor gemessen. Durch eine konfokale Blende (pinhole) erreicht nur Laserlicht aus einer extrem dünnen In-Fokus-Ebene den Detektor, so daß schrittweises Bewegen des Objekttischs eine tomographische Serie von Einzelbildern visualisiert. Gesunde kortikale Knochenproben des Unterkiefers (n = 20) wurden durchlichtmikroskopisch und im CLSM untersucht: Dabei wurden identische Probenareale an Dünnschliffen nach HE-Färbung visualisiert. Außerdem wurden eingebettete und frische Gewebeblöcke derselben Knochenproben im CLSM histotomographiert. Als Ergebnisse wurden gefunden: 1. Lichtmikroskopische Mikromorphologie kortikalen Knochens ist im CLSM valide visualisierbar. 2. Viele lichtmikroskopisch erst nach Spezialfärbungen darstellbare Strukturen (z.B. Osteozytenfortsätze) können im CLSM an Probenblöcken ohne Vorbereitung mikroskopiert werden. Hieraus können folgende Schlußfolgerungen gezogen werden: 1. Die zerstörungsfreie Histotomographie des CLSM unter der Probenoberfläche vermeidet mechanische Artefakte völlig. 2. Physikalisch-chemische Artefakte werden kontrollierbar, da auch frische Proben mikroskopiert werden können. 3. Die pseudo-dreidimensionale Darstellung erlaubt eine histologische Gewebeinterpretation, die makroskopischen Schichtbildverfahren (CT, MRT) vergleichbar ist.
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  • 28
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    Mund-, Kiefer- und Gesichtschirurgie 2 (1998), S. S37 
    ISSN: 1434-3940
    Keywords: Schlüsselwörter Kalzium ; Phosphat ; Hydroxylapatit ; Zement ; Knochenersatz ; Augmentation ; Key words Calcium ; Phosphate ; Hydroxyapatite ; Cement ; Bone ; Augmentation
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Description / Table of Contents: Summary A new stoechiometric mixture of 27% dicalcium-phosphate (DCPA) and 73% tetra-calcium-phosphate (TTCP) can be prepared with water intraoperatively to a paste that subsequently sets to a structurally stabile implant composed of hydroxyapatite (HA). Primary setting time is about 20 min; pH during setting ranges from 6.5 to 8.5. There is no relevant curing heat or expansion or contraction. Compressive strength is about 50 MPa, tensile strength about 8 MPa. Over a period of about 4 h in physiological milieu, the cement converts to hydroxyapatite. This product is no longer redissolvable in normal body fluid. This cement can be used for non-load-bearing applications especially in craniofacial bone surgery. Cranial defects due to tumour or trauma as well as deficits in the facial skeleton may be reconstructed using this new biomaterial. In nine of ten patients we used the hydroxyapatite cement successfully for reconstructions in the craniofacial area. Fluid control of the operation field and implant site is extremely important and sometimes difficult to achieve. Further applications could be all non-load-bearing augmentations such as filling of blocked paranasal sinuses, of dentoalveolar cysts and defects following dental apectomy or fixation of implanted hearing-aid electrodes. The perspectives for the hydroxyapatite cement include its application as a carrier for osteogenic protein preparations, especially because of its isothermic reaction and intrinsic osteoconductive characteristics.
    Notes: Zusammenfassung Ein neuer Kalziumphosphatzement besteht aus 73% Tetrakalziumphosphat und 27% Kalziumhydrogenphosphat. Er bindet bei Körpertemperaturen nach Zugabe von Wasser innerhalb von 20 min ab. Innerhalb von 4 h wird der Zement zu Hydroxylapatitkristallen umgesetzt und damit wasserunlöslich. Der Abbindeprozeß verläuft nahezu isotherm im pH-Bereich von 6,5–8,5 ohne Schrumpfung. Die Druckfestigkeit liegt im ausgehärteten Zustand oberhalb von 50 MPa, die Zugfestigkeit bei mehr als 8 Mpa. Der Zement ist für alle nicht lasttragenden Knochenaugmentationen und Knochenersatzanwendungen insbesondere am Gesichtsschädel geeignet. Bei 9 von 10 Patienten benutzten wir den Zement erfolgreich für Rekonstruktionen im kraniofazialen Bereich. Beim klinischen Einsatz muß besonders auf sorgfältige Trockenlegung des Operations- und Implantationsfelds geachtet werden. Weitere Anwendungsmöglichkeiten sind das Auffüllen von ausgeräumten und verblockten Schädelhöhlen, die Fixation von implantierten Hörelektroden in der Hals-Nasen-Ohren-Heilkunde sowie das Auffüllen von Zysten und Wurzelspitzenresektionsdefekten in der dentoalveolären Chirurgie. Besondere Perspektiven bietet der Hydroxylapatitzement wegen seiner isothermen Abbindereaktion und seiner intrinsischen osteokonduktiven Eigenschaften als Trägermaterial für osteogene Proteinkomplexe.
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  • 29
    ISSN: 1432-2161
    Keywords: Key words Hemangiopericytoma ; Brain ; Bone ; Metastasis
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Abstract  Two cases of osseous hemangiopericytoma are presented that were initially diagnosed as primary in origin, but later reclassified as metastases, after a history of resection for an intracranial tumor was discovered. An intracranial source should be excluded before an isolated osseous tumor is determined to be a primary hemangiopericytoma.
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  • 30
    ISSN: 1423-0127
    Keywords: Muscular dystrophy ; Central nuclei ; Avian muscle ; Inflammation ; Dwarfism ; Lymphocyte ; Mechanochemical transducer ; Bone ; Steroid ; Fiber splitting
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine
    Notes: Abstract Muscular dystrophy has long been believed to be characterized by degeneration and abortive regeneration of muscle fibers (the muscle degeneration theory), but unfortunately its pathogenesis is still unclear and an effective treatment has yet to be developed. As a challenge to the theory, we have proposed an alternative muscle-defective-growth theory and a further bone muscle growth imbalance hypothesis supposing possible defects in bone-growth-dependent muscle growth based on our findings in hereditary dystrophic dy mice (C57BL/6Jdy/dy). This review presents some new insights into the pathogenesis of the disease along with our hypothesis, focusing on the physiological meaning of centronucleation, one of the major pathological changes commonly observed in dystrophic muscles of man and experimental animals.
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  • 31
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    Experimental biology online 3 (1998), S. 1-15 
    ISSN: 1430-3418
    Keywords: Bone ; Cell behaviour ; Chondrocyte ; Endothelia ; Epitenon
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology
    Notes: Abstract The motile behaviour, growth and reactions of osteoblasts, chondrocytes, epitenal cells and endothelia to culture on extended concave surfaces inside tubes is reported. Time-lapse video observations show that these cells can be successfully grown in quartz tubes for up to 21days. The cells would attach to the concave surfaces even when the radius of curvature was as low as 25 μm. The cells attached to the walls were not oriented. As culturing progressed the chondrocytes, osteoblasts and epitenon cells tended to detach from the walls of the tubes, forming long cords of cells attached to the walls at a few points only. Endothelial cells did not detach. These cords showed extensive lamellipodial activity at their points of attachment to the tube wall. The cells in these cords do not show contact inhibition of movement.
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  • 32
    ISSN: 1432-198X
    Keywords: Key words: Neonatal Bartter syndrome ; Bone ; Cal- cium ; Heparin
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Abstract. The neonatal Bartter syndrome (NBS) is associated with a complex disorder of mineral metabolism in children, including hypercalciuria, nephrocalcinosis, and diminished bone mineral density. Although cyclooxygenase inhibition usually brings about improvement in these findings, there is a variable component which is resistant to such therapy in many children. The factor mediating this disorder has not been identified. Blood and urine from 12 children with NBS were examined. When compared with samples from normal children and adults, all (NBS) sera reduced bone calcium uptake in a bone disc bioassay. This effect persisted in the presence of parathyroid hormone (PTH) antibody and PTH receptor blockade, indicating that neither PTH nor PTH related peptide was responsible. It was eliminated by indomethacin, suggesting that prostanoid generation was essential. Protamine was also inhibitory, as was the addition of ecteola, an anion binder. Activity could be recovered from ecteola by elution with hypertonic buffer. Urine samples from children with NBS had the same calcitropic effect. The agent was removed by ecteola and recovered by hypertonic elution. Activity was eliminated by protamine and by heparinase, but not by trypsin digestion. Size exclusion centrifugation showed that the activity was associated with a material between 10 and 30 kilodaltons. Finally, urine ecteola eluates from NBS patients raised serum concentrations of calcium after intraperitoneal injection in rats. These data suggest that children with NBS have a calcitropic substance in their serum and urine which is not found in normal individuals. The substance is heparin like, and mediates its effects through prostanoid production. These studies provide additional evidence against a direct renal cause of the urinary calcium disturbance characteristic of the disorder.
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  • 33
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    European spine journal 7 (1998), S. 257-259 
    ISSN: 1432-0932
    Keywords: Key words Angiomatosis ; Bone ; Osteolysis ; Cervical spine
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Abstract The case of a 21/2-year-old boy with diffuse cystic angiomatosis of bone is presented. No evidence of visceral involvement was recorded. The clinical, radiographic and histologic findings during the course of the disease process are discussed. At the age of 15 years the patient died of neurologic alterations developed due to massive osteolysis and collapse of the cervical spine, and severe dyspnoea, secondary to persistent bilateral pleural effusions.
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  • 34
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    Skeletal radiology 27 (1998), S. 346-349 
    ISSN: 1432-2161
    Keywords: Key words Neurofibromatosis ; Malignant peripheral nerve sheath tumor ; Bone
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Abstract  Malignant peripheral nerve sheath tumors (MPNSTs) are uncommon sarcomas that almost always arise in soft tissue. They can develop in pre-existing neurofibromas or schwannomas, de novo from peripheral nerves, or following radiation therapy. Primary intraosseous MPNST is rare and has been reported most frequently in the mandible. Of the reported cases involving the long bones, none has been associated with neurofibromatosis type 1 (NF-1). We report a case of MPNST arising in the femur in a patient with NF-1.
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  • 35
    ISSN: 1432-2277
    Keywords: Key words Knee joint ; Vascularized graft ; Bone ; Transplantation
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Abstract Four transplantations of an allogeneic vascularized human knee joint were performed at the Trauma Center Murnau between April 1996 and July 1997. The indication for the procedure was the total loss of the knee joint including the extensor apparatus due to severe trauma. These were the first transplants of this type. Management of patients started with closure of soft-tissue defects. After successful completion, stabilization was achieved with femoral and tibial nails plus a temporary arthroplasty. AB0 compatibility and a negative cross-match were the main criteria for selecting patients for transplantation. Interlocking compression nails were used for osteosynthesis. Vascular anastomoses between graft and recipient vessels were established by the end-to-side technique. Immunosuppression was started as a quadruple induction therapy for 3 days, then reduced to a two-drug maintenance therapy with cyclosporine and azathioprine. Six months posttransplantation the osteotomies were bridged by callus and the patients became completely mobile. Radiographic and histological examinations revealed vital graft tissue.
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  • 36
    ISSN: 1432-0878
    Keywords: Key words Osteoclasts ; Osteoblasts ; Osteocytes ; Bone ; Substance P (SP) ; Neurokinin-1 receptor (NK1-R) ; Rat
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine
    Notes: Abstract  Substance P (SP) is a neuropeptide that is released from axons of sensory neurons and causes signal transduction through the activation of the neurokinin-1 receptor (NK1-R). The present study demonstrates the distribution of SP-like-immunoreactive (SP-LI) axons and the localization of NK1-Rs in rat bone tissue using the avidin-biotin-peroxidase complex method. Axons with SP-LI were commonly found near the trabecular bone in the temporal bone marrow, but they were only sparsely distributed in the mandible, femur, and tibia. Immunoreactivity for NK1-Rs was found on the plasma membrane and in the cytoplasm of the osteoclasts. In the osteoblasts and osteocytes, a small number of weak, punctate immunoreactive products of NK1-Rs were distributed close to the plasma membrane. At the electron-microscopic level, immunoreactivity for NK1-R was distributed mainly in the whole cytoplasm, except for the clear zone of the osteoclasts, and in pit-like structures along the plasma membrane. The NK1-R-immunoreactive structures in the cytoplasm were divided into two types of organelles, consisting of vesicular and vacuolar structures (probably transport vesicles and early endosomes). In the osteoblasts and osteocytes, the number of NK1-R-positive vesicular structures was fewer than in the osteoclasts. These results thus suggest that SP secreted by the sensory axons could directly modulate bone metabolism via NK1-Rs.
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  • 37
    ISSN: 1432-0878
    Keywords: Key words Osteoclast ; Bone ; Bone resorption ; Alveolar bone ; Rat (Wistar)
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine
    Notes: Abstract  Glutaraldehyde-formaldehyde fixed undecalcified alveolar bone from 7-day-old rats was prepared for light and electron microscopy. Colloidal lanthanum was used as an ultrastructural tracer, and both random and semi-serial sections were examined. Lanthanum penetrated the infoldings of the ruffled border and some nearby vacuoles and vesicles. The majority of vacuoles and vesicles were lanthanum-free. Some osteoclast profiles contained a large vacuole with a cell enclosed in its interior. The enclosed cell exhibited an irregular nucleus containing condensed peripheral chromatin, intact cytoplasmic organelles, conspicuous rough endoplasmic reticulum and large blebs on the cell surface. These features are characteristic of osteoblasts or bone-lining cells or immature osteocytes which may be undergoing apoptosis or necrosis. The observation of remnants of cellular structures within internalized osteoclast vacuoles, together with the above results, suggests that osteoclasts engulf and probably degrade dying osteoblasts/bone-lining cells or immature osteocytes.
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  • 38
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    Clinical rheumatology 17 (1998), S. 47-51 
    ISSN: 1434-9949
    Keywords: Bone ; Fatigue ; Stress fracture ; Stress reaction
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Abstract Stress fractures are being increasingly reported as a common cause of morbidity in both healthy populations and those withunderlying diseases involving abnormal bone. An insight into the types and pathogenesis of stress fractures is necessary to considering the diagnosis, management and prevention of such conditions. The classification, aetiology and aspects of management are discussed.
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  • 39
    ISSN: 1434-5196
    Keywords: Key words Identification ; Forensic osteology ; DNA typing ; PCR ; Brain ; Bone ; Schlüsselwörter Identifikation ; Forensische ; Osteologie ; DNA-Typisierung ; PCR ; Gehirn ; Knochen
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine , Law
    Description / Table of Contents: Zusammenfassung Ein weitgehend skelettierter Kleinkind-Schädel konnte mittels forensisch-anthropologischer Befunderhebung klassifiziert und mittels erfolgreicher DNA-PCR-Typisierung am Hirnbrei, nicht jedoch am Schädelknochen identifiziert werden. Die vorgestellte Kasuistik belegt eindrücklich, daß eine sorgfältige forensisch-anthropologische Befunderhebung eine wesentliche Grundlage für die molekularbiologische Identifizierung an Skeletteilen bildet und daß auch an fortgeschritten fäulnisverändertem Gehirn bei feuchtem Lagerungsmilieu eine DNA-PCR-Typisierung erfolgreich sein kann.
    Notes: Abstract The skull of a small child, which was largely devoid of soft tissue, was classified according to forensic/anthropological findings and could be identified on the basis of DNA typing by PCR using residual brain tissue, but not bone. This case illustrates the fact that careful forensic/anthropological investigation is an important basis for molecular biological identification from skeletal remains and that DNA typing by PCR may even be possible on brain tissue that has been exposed to damp conditions and is an advanced state of decomposition.
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  • 40
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    Osteoporosis international 7 (1997), S. 370-375 
    ISSN: 1433-2965
    Keywords: Attenuation ; Bone ; Structure ; Ultrasound ; Velocity
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Abstract Ultrasonic propagation in bone has been investigated using the Leeds Ultrasonic Bone Phantom Material. Phantoms were produced with different porosities in the range of 45−83% and pore sizes of 1.3 and 0.6 mm. The phase velocity at 600 kHz was found to follow a second-order polynomial as a function of porosity. Phase velocity values between 1545 and 2211 m s−1 were measured and found to be largely independent of pore size for a given porosity. The slope of the phase velocity as a function of frequency (dispersion) decreases with increasing porosity. The values obtained from samples having different pore sizes were also similiar. The attenuation coefficient and normalized broadband ultrasonic attenuation (nBUA) reached a maximum at about 50%. The normalized attenuation ranged from 6 to 25 dB cm−1 over the porosity range available and consistently showed higher values for the larger pore size. Similarly, the nBUA values were found to be between 14 and 53 dB MHz−1 cm−1, with the values for the larger pore size being roughly 10 dB MHz−1 cm−1 greater than those for the smaller pore size. These findings demonstrate that the Leeds phantom can be used to investigate the effect of structural changes in bone and to aid the understanding of quantitative ultrasound. The results support the assumption that the velocity in trabecular bone is not dependent on pore size but is influenced by the mechanical properties of the bone's constituents and the overall framework, whereas the attenuation and BUA are also influenced by structure.
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  • 41
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    Der Chirurg 68 (1997), S. 832-836 
    ISSN: 1433-0385
    Keywords: Key words: Hydatid disease ; Echinococcus ; Bone ; Pelvis. ; Schlüsselwörter: Echinococcus ; Knochen ; Becken.
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Description / Table of Contents: Zusammenfassung. Der Hundebandwurm, Echinococcus, kann in seinem Larvenstadium alle Teile des menschlichen Körpers, zumeist die Leber, als Zwischenwirt befallen. Der primäre Knochenbefall ist mit weniger als 2 % aller Echinococcusläsionen sehr selten. Wir berichten über einen Fall eines ausgedehnten linksseitigen Becken- und Femurbefalls. Die Destruktion des Hüftgelenks, des Os pubis sowie der ausgedehnte Befall des Os ileum und des proximalen Femurs machten eine Hüftgelenk- und Beckenteilresektion sowie den prothetischen Ersatz notwendig. Ein Rezidiv im Bereich der linken Leiste nach 5 Jahren, ausgehend vom proximalen Femur, wurde mit erneuter Resektion und Hüftprothesenwechsel behandelt. Der primär eingebrachte Polyacetal-Beckenersatz mußte dabei wegen Instabilität ebenfalls ausgetauscht werden. Ein sonderangefertigter CAD-Beckenersatz (CAD = „computer-aided designed“) wurde implantiert. Additiv wurde eine Chemotherapie mit Mebendazol durchgeführt. Die Radikalität der Resektion beim ossären Echinococcusbefall wird diskutiert.
    Notes: Summary. Hydatid disease is caused by the parasitic tapeworm Echinococcus. The larval stage of this parasite can thrive in many parts of the body, most frequently in the liver. Primary bone location is very rare, accounting for less than 2 % of all hydatid lesions. We report on a case of left-sided extended pelvic infestation. The destruction of the hip joint, os pubis, large parts of the ileum and the femoral head made pelvic resection and prosthetic replacement necessary. Recurrence of a hydatid cyst 5 years later in the left groin originating from the proximal femur was treated with second femoral resection and new total hip replacement. Because of instability, the primarily inserted polyacetal pelvic replacement had to be exchanged for a custom-made device fabricated with the aid of computer-aided design (CAD) techniques. This surgical procedure was combined with chemotherapy (mebendazole). The necessity of radical resection in osseus hydatid disease is discussed.
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  • 42
    ISSN: 1433-2965
    Keywords: Bone ; Fluoride ; Fractures ; Histomorphometry ; Osteoporosis
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Abstract To help resolve the uncertainty whether sodium fluoride (NaF) therapy should be given intermittently or continuously, we examined iliac crest bone biopsies (before and after treatment) and fragility fracture rates in 35 intermittently treated (group I) and 69 continuously treated (group C) patients; all received calcium. The following statistically significant results were obtained. Reduction in vertebral fracture rate was similar in the two groups. Trabecular thickness and the structurally more important mineralized thickness increased only in group I. Group I also accumulated less excess osteoid (surface, volume). Mean osteoid thickness did not change in either group because of a bimodal distribution of wide seams with osteoblasts and double tetracycline labels, and thin seams without osteoblasts or labels. Osteoid was lamellar. Osteoid in abnormal sites (within bone marrow or bone, or around osteocytes) was found less frequently in group I. Adjusted apposition rate declined and mineralization lag time increased in both groups because of extended unlabelled osteoid seams. Erosion surface increased only in group C. Hook and/or tunnel erosion was seen less frequently in group I; it was closely associated with osteoid in abnormal sites and correlated with osteoid surface. Extended osteoid surface may have forced osteoclasts to hollow out trabeculae, leaving the empty osteoid shell in marrow. Excess osteoid volume and eroded surface and osteoid and erosion in abnormal sites correlated with bone fragility in group C. We conclude that intermittent therapy is to be preferred because it (1) increased mineralized trabecular thickness, (2) did not cause excessive osteoid accumulation and erosion, (3) showed less osteoid and erosion in abnormal sites and (4) led to a similar reduction in the vertebral fracture rate as did continuous treatment. The question of whether intermittency of therapy has some other effect independent of the cumulative dose of fluoride administered cannot be answered by this study.
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  • 43
    ISSN: 1432-2161
    Keywords: Key words Echinococcosis ; Bone ; Soft tissue ; Liver
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Abstract  Objective. The present study demonstrates the osseous and soft tissue manifestations of alveolar echinococcosis (AE). Patients. We report on eight patients with AE with bone or soft tissue involvement confirmed at biopsy or needle cytology. Results. All eight patients showed hepatic involvement. Four exhibited infiltration of the spine as a result of direct spread of the hepatic primary lesion; distant metastases were observed in only three of these patients. Calcifications, which are typical for hepatic manifestations of the disease, were observed in soft tissue in only two of eight cases (25%); we observed no instances of endovesicular daughter cysts. Conclusion. AE manifests itself in the vertebral column as a form of spondylitis and in soft tissue presents similar to an abscess. Since in most of these cases spread of the disease per continuitatem from the liver is present, the diagnosis is easily made from the characteristic hepatic findings.
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  • 44
    ISSN: 1432-1076
    Keywords: Key words Growth hormone ; Bone ; Osteocalcin ; Parathormone ; 1 ; 25(OH)2vitD
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Abstract The effects of human growth hormone (hGH) therapy on biochemical markers of bone metabolism were studied in 17 children (10 boys and 7girls, aged 3.7–13.1 years old) with idiopathic GH deficiency, before and 1 and 6 months after GH therapy (0.5–0.7 IU/kg weekly, SC). Serum levels of calcium, phosphate, alkaline phosphatase, osteocalcin, parathyroid hormone, 1,25 dihydroxyvitamin D, insulin-like growth factor I (IGF-I) and renal phosphate per 100 ml glomerular filtrate (TPO4/GFR) were assessed. During therapy with hGH, a significant decrease of serum calcium levels and increases of phosphate, osteocalcin, parathyroid hormone 1,25 dihydroxyvitamin D and IGF-I were observed. TPO4/GFR was also significantly increased. Growth response (increment in HV) was positively related with changes in alkaline phosphatase and IGF-I levels after 6 months of hGH therapy. There was also a significant positive correlation between increment in HV and increment in TPO4/GFR after 1 month of GH therapy, whereas no correlation between HV and changes in osteocalcin levels was found. Conclusion GH treatment significantly influences mineral metabolism and the measurement of TPO4/GFR after 1 month of GH therapy may serve as a useful predictor of growth response to hGH therapy in GH-deficient children.
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  • 45
    ISSN: 1434-9949
    Keywords: Parathyroid Hormone ; Calcium ; Osteoporosis ; Bone ; Menopause
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary Several calcium supplements are currently available and many of them are marketed without proper comparison of the bioavailability of the actual preparations. The aim of the present trial was to evaluate and compare the acute changes in serum calcium (Ca) and parathyroid hormone (PTH) levels following the oral administration of a vehicle and of five calcium salts currently prescribed in Western Europe. No significant changes in serum Ca or PTH levels were observed after administration of the vehicle. All calcium salts induced significant increases in serum Ca and decreases in serum PTH compared to baseline values. Comparison of the six response curves revealed a significantly greater increase in serum Ca and a greater decrease in serum PTH after each of the calcium salts than observed after the vehicle. However, no statistically significant differences were observed between the different calcium salts for serum Ca increments. The decrease in serum PTH observed after administration of an ossein-hydroxyapatite complex was significantly less important than after the four other calcium salts, even if statistically different than after vehicle. When assessing the area under the curve (AUC) of PTH values, we observed that calcium carbonate and citrate induce a significantly greater decrease in serum PTH than the other calcium salts which are, however, statistically more active than the vehicle. Serum PTH is decreased under the lower limit of the normal range (10 pg/ml), between t60 and t120 for calcium carbonate and citrate and between t60 and t90 for calcium gluconolactate while the mean PTH values remain within the normal range throughout the study with calcium pidolate, the ossein-hydroxyapatite complex and the vehicle. In conclusion, all calcium preparations significantly increase serum calcium and decrease serum parathormone, compared to what is observed after oral intake of a vehicle. However, significant differences in suppression of parathormone are observed between the different calcium preparations and might be of importance for their clinical use.
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  • 46
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    International Journal of Quantum Chemistry 62 (1997), S. 1-11 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Roothaan-Hartree-Fock (RHF) calculations are carried out for the ground states of the atoms from helium to xenon using a minimal basis set of Slater-type functions whose principal quantum numbers are allowed to take variationally optimal noninteger values. The resulting energies are substantially superior to those obtained previously under the usual restriction that principal quantum numbers be positive integers. The energy lowering relative to the single-zeta wave functions of Clementi and co-workers ranges from 0.0066 Eh in He to 11.2 Eh in Xe. Our results are superior to those obtained by Höjer using a minimal basis set of unconventional binomially screened basis functions. Noninteger principal quantum numbers benefit d-orbitals the most; physically realistic negative d-orbital energies are obtained in all cases including those transition-metal atoms for which a conventional single-zeta STF basis leads to positive d-orbital energies. © 1997 John Wiley & Sons, Inc.
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  • 47
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    International Journal of Quantum Chemistry 62 (1997), S. 23-27 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: An ab initio study on the reaction of the ground state (3D) and the excited state (1D) of Sc+ with methane was performed. Reaction channels on the singlet and triplet potential surface (PES) and the reaction mechanism are examined and discussed. Three regions of the potential surface was studied: the molecular complex, the C(SINGLE BOND)H insertion products, and the transition states for the reaction. Comparisons between singlet and triplet PESs show that the excited state (1D) of Sc+ has more reactivity with methane than does the ground state (3D) due to the spin quantum number conservation with the more stable insertion intermediate. © 1997 John Wiley & Sons, Inc.
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  • 48
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    International Journal of Quantum Chemistry 62 (1997), S. 67-76 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The importance of the hybridization displacement charge (HDC) in describing molecular electrostatic potential (MEP) maps was demonstrated by studying six molecules; pyrazine N-oxide, para-nitropyridine, 5-nitropyrimidine, 3-nitropyridazine, N2, and N2O. It is shown that continuously distributed HDC-corrected Löwdin charges reproduce the MEP features of these molecules, most of which have competing electrophilic sites, in agreement with ab initio results. Further, it is found that for homonuclear diatomic molecules MEP minima can be located properly using HDC-corrected Löwdin (or HDC-corrected Mulliken) continuously distributed charges, but these features cannot be obtained using the conventional Löwdin (or Mulliken) charges. It was shown that the order of molecular electric field (MEF) values near the different electrophilic sites becomes changed when one moves away from the molecules. Thus, pyridine-type nitrogen atoms are the preferred binding sites close to the molecules, while at large distances, effects of oxygen atoms of the NO groups become dominant. © 1997 John Wiley & Sons, Inc.
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  • 49
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    International Journal of Quantum Chemistry 62 (1997), S. 115-124 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Some types of atomic vibrations in a chain of the DNA type constructed of G-C pairs were studied. These are the atomic vibrations of the lateral groups of guanine and N(3)H(1)H(2) of cytosine connected by the hydrogen bond h-b-1 and the vibrations of the centers of masses of bases in the direction parallel to bonds h-b-i, i = 1-3. The vibrations mix partially due to the dependence of the energy of the bond h-b-1 on its length and split into two bands because of the interaction between neighboring base pairs. It was shown that the excitation of the bond h-b-1 results in the splitting off of the two local vibrations and in a small deformation of the chain in the vicinity of the pair with the localized hydrogen bond. The law of the dispersion of band vibrations, values of the split-off frequencies, and degree of poly(dG)-poly(dC) chain deformation were determined. © 1997 John Wiley & Sons, Inc.
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  • 50
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    International Journal of Quantum Chemistry 62 (1997), S. 273-278 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Analytical solutions to the Yukawa-like screened Coulomb nuclear attraction and electron repulsion molecular basic integrals, as well as to the basic integrals required to compute the virial coefficient, over Gaussian basis functions, are derived and cast into a practical closed form, suitable to interface with modern codes for the calculation of molecular electronic structure. © 1997 John Wiley & Sons, Inc.
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  • 51
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    International Journal of Quantum Chemistry 62 (1997), S. 303-314 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: He I photoelectron (PE) spectra of four carboxylic acids and five esters are measured. Semiempirical and ab initio quantum chemical calculations are used for the interpretation of the spectra. The complex approach which uses empirically established relationships (the dependence of valence electron ionization energies on proton affinities in the gas phase, on the core level ionization energies, and on the structure) was developed. © 1997 John Wiley & Sons, Inc.
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  • 52
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    International Journal of Quantum Chemistry 62 (1997), S. 323-328 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Simple molecular orbital calculations are employed in searching electronic parameters which may characterize the chemical carcinogens. Using frontier orbitals, the carcinogen-DNA bond formation is described as an electron transfer from the highest occupied molecular orbital (HOMO) of DNA to the lowest unoccupied molecular orbital (LUMO) of the carcinogen. Analysis of the DNA bases units shows that the electron donation occurs preferentially at the guanine site. The calculated low LUMO energy of several carcinogens indicate correctly the electrophilic character of these compounds. The difference between the carcinogen and the ultimate carcinogen is analyzed. Epoxides, free radicals, alkylating agents, and other metabolite forms are studied. A reasonable correlation is found between the LUMO energy and the carcinogenic function. © 1997 John Wiley & Sons, Inc.
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  • 53
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    International Journal of Quantum Chemistry 63 (1997), S. 1107-1122 
    ISSN: 0020-7608
    Keywords: relativistic pseudopotentials ; heavy atoms ; method of molecular calculation ; electronic structure ; Gaussian approximation ; Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The Gaussian expansions of the generalized relativistic effective core potential (GRECP) components are reported for elements Hg through Rn. The accuracy of the analytical GRECPs is estimated by calculations of atomic transition energies with the numerical one-configurational wave functions in comparison with Dirac-Fock calculations. The results of the corresponding calculations with the RECPs of other groups are also given. An “averaged error” in the reproduction of the transition energies without the change of the occupation number of the 5d-shell is an order of magnitude smaller than that for the RECPs of other groups. As is demonstrated for the transitions with the change of the occupation number of the 5d-shell in mercury, the largest absolute error of the GRECP is only 1.5-2 times smaller than that of the energy-adjusted pseudopotential (PP) or the RECP of Ross et al. with the same space of explicitly treated electrons. However, the dispersion of these errors is 19⋅10-4 au for the energy-adjusted PP, 35⋅10-4 au for the RECP of Ross et al. and only 4⋅10-4 au for the GRECP. One-configurational spin-averaged calculations of the molecular properties for HgH and HgH+ are carried out and compared with the corresponding results of Häussermann et al.   © 1997 John Wiley & Sons, Inc. Int J Quant Chem 63: 1107-1122, 1997
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  • 54
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    International Journal of Quantum Chemistry 63 (1997), S. 1123-1131 
    ISSN: 0020-7608
    Keywords: MD simulations ; liquid surface ; formamide ; molecular orientation ; molecular surface density ; Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Molecular dynamics simulations of liquid formamide(HCONH2) were carried out using the GROMOS software. The formamide molecule is represented by all of its atoms with all internal degrees of freedom. In contrast to other simulations dealing with bulk properties, this study focuses on the interface liquid-vacuum for the first time. We show that the molecular plane is tilted out of the surface, exposing the HCO group to the vacuum.   © 1997 John Wiley & Sons, Inc. Int J Quant Chem 63: 1123-1131, 1997
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  • 55
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    International Journal of Quantum Chemistry 62 (1997), S. 29-45 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The H2 interaction with the Pd dimer and trimer were studied using multiconfigurational self-consistent field (MC-SCF) calculations with the relativistic effective core potential (RECP); the correlation energy correction was included in the extended multireference configuration interaction (MRCI), variational and perturbative to second order. Here, we considered the Pd2 first six states: 3Σ+u, 1Σ+g, 3Πg, 3Δxy, 1Σ+u, and 3Σ+g. For them, the four geometrical approaches included were the side-on H2 toward Pd2, for the hydrogen molecule in and out the Pd dimer plane; the perpendicular end-on H2 toward Pd2; and the perpendicular end-on Pd2 to H2. The Pd2 ground state is 3Σ+u, which only captures H2 in the C2v end-on approach, softly relaxing the H(SINGLE BOND)H bond. The closed-shell 1Σ+g captures the H2 molecule in all the approaches considered: The side-on approach of this state presents deep wells and relaxes the H(SINGLE BOND)H bond, and the end-on approach captures H2 with a relatively longer H(SINGLE BOND)H distance and also a deep well. The 3Πg state was the only one which did not capture H2. For the triangular Pd3 clusters, H2 was approached in the C2v symmetry in and out of the Pd3 plane. In the triangular case, H2 was absorbed in both spin states, with deep wells and relaxing the H(SINGLE BOND)H distance. The linear Pd3 singlet and triplet states capture outside of the Pd3 and break the H(SINGLE BOND)H bond. © 1997 John Wiley & Sons, Inc.
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  • 56
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    International Journal of Quantum Chemistry 62 (1997), S. 89-96 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: We presented a calculation of the total and partial decay widths of vibrational predissociation (VP) of the HeI2 molecule for low initial vibrational excitations from the lowest van der Waals (vdW) state with total angular momentum J = 0. A time-dependent golden rule wave-packet method was employed in our numerical calculations for the decay widths. The computed total decay widths, lifetimes, and rates of VP are in fairly good agreement with those extrapolated from the experimental data available. Predicted total decay widths as a function of initial vibrational levels exhibit a highly nonlinear behavior. These results demonstrate that a quantum mechanical decay mode for low vibrational excitation remains as well. The total propagation time needed in the time-dependent golden rule wave-packet calculations is much shorter than is the lifetime of the predissociation of HeI2. It is shown that the final-state interaction between the fragments is important for determining the final rotational-state distribution (partial decay width). We find that the major peak position in the final rotational-state distribution shifts to lower rotational energy levels with increase of the initial vibrational quantum number, which is evidently different from that for higher vibrational levels. This fact can be clearly explained by the dependence of the amount of kinetic energy released to the product degrees of freedom on the initial vibrational state. © 1997 John Wiley & Sons, Inc.
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  • 57
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    International Journal of Quantum Chemistry 63 (1997), S. 1065-1078 
    ISSN: 0020-7608
    Keywords: very precise eigenvalues ; very accurate grid method ; general solution for Schrödinger equations ; rapidly convergent treatment for helium eigenvalues ; superconvergence ; optimization of grids ; treatment of continuum ; Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: An extension to the theory of Schrödinger equations has been made which enables the derivation of eigenvalues from a consideration of a very small part of geometric space. The concomitant unwanted continuum effects have been removed. The theory enables very convergent or “superconvergent” calculations. In the case of the helium ground state, E=-2.90372437703411987 Eh was obtained from 251 terms. The result is comparable to that from the largest variation calculations so far carried out reinforced by extrapolation techniques. The theory is extensible to atoms and molecules irrespectively of the number of electrons or nuclear centers. In these cases, the advantage of “superconvergent” calculations will be more pronounced than in the case of helium.   © 1997 John Wiley & Sons, Inc. Int J Quant Chem 63: 1065-1078, 1997
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  • 58
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    International Journal of Quantum Chemistry 62 (1997), S. 239-244 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: We calculate the resonant and antibound state energies for a Morse potential with a centrifugal barrier using Siegert boundary conditions. Starting with a complex wave number k (purely imaginary for bound and antibound states), we integrate numerically from the origin up to a matching point using Numerov's method. The inward integration is performed using the corresponding (first-order) Riccati equation. The complex eigenvalues are found by matching the two logarithmic derivatives. We find narrow shape resonances within the well, above the dissociation limit, and broad resonances above the centrifugal barrier. Antibound states are found even with J = 0. © 1997 John Wiley & Sons, Inc.
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  • 59
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    International Journal of Quantum Chemistry 62 (1997), S. 265-272 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Numerical experiments with a nonlinear (λχ4) oscillator which has its harmonic frequency changing randomly with time reveal certain interesting features of its dynamics of quantum evolution. When λ = 0, the level populations are seen to oscillate. But, as the nonlinear coupling is switched on (λ 〉 0), a threshold is reached at λ = λc when the evolution is seen to be characterized by an abrupt transition dominantly to the highest available state of the unperturbed (initial) oscillator. It is shown that this transition probability is maximized at a particular value of λ. The time threshold for this transition decreases with increasing nonlinear coupling strength. The numerically obtained structures of the underlying quantum-phase spaces of the linear and nonlinear random oscillators are examined. Possible use of these results in a problem of chemical origin is explored. © 1997 John Wiley & Sons, Inc.
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  • 60
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    International Journal of Quantum Chemistry 62 (1997), S. 279-289 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Testosterone (17β-hydroxy-4-androsten-3-one) was studied by the semiempirical AM1 and PM3 and ab initio STO-3G*, 3-21G*, and 6-31G* methods. The goals were to compare those methods and to know the electronic structure of the hormone. Full geometry optimization was performed, and two crystal conformers (T1 and T2), and experimental dipole moment in solution were used for comparison. One conformer with a dipole moment similar to the solvated conditions was generated. Total energy, entalphies, dipole moments, charges, electrostatic potentials, and highest occupied molecular orbitals (HOMO) and lowest unoccupied molecular orbital (LUMO) were calculated. Root-mean-square (RMS) index of the theoretical molecules against T1 and T2 showed best results with the 3-21G* and 6-31G* methods, while AM1 gave better energies than PM3. Dipole moments were directed toward the OH group and the botton face of the A ring. The frontier orbitals were located along the C4-C5 π bond, particularly the LUMO was split between C4 and C5, predicting the action of enzymes at C5 yielding to 5α and 5β-reduced androgens. Electrostatic potentials might be also of biological importance since they are coincidental with the dipole-moment orientation. Finally, it is interesting that the solvatedlike conformer, its properties, and the OH group laid between the same group of T1 and T2 and with a total energy between the crystals and the gas phase or in vacuo conditions. This results might also explain the biology of testosterone and use them to model the hormone-receptor interaction. © 1997 John Wiley & Sons, Inc.
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  • 61
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    International Journal of Quantum Chemistry 62 (1997), S. 315-322 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Two alternative dehydration reactions C(OH)4 → (HO)2CO + H2O and C(OH)4 + H2O → (HO)2CO + 2H2O are studied by ab initio Becke3LYP/6-311 + G** and MP2/6-31G** methods. Calculated energy and geometry characteristics of intermediates and transition states predict a catalytic effect of one water molecule and the exothermism of the transformations. Relevant HF/6-311 + G**, HF/6-31G**, HF/6-31G, and HF/3-21G calculations were performed for comparison. © 1997 John Wiley & Sons, Inc.
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  • 62
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    International Journal of Quantum Chemistry 62 (1997), S. 97-113 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Restricted geometry optimizations at the ab initio SCF level with the 3-21G basis set were employed to investigate the conformation space of flavone acetic acid (FAA) and its related compounds. All the conformations are produced from a conformation which is, according to our previous work, probably the active conformation in terms of antitumor activity shown by these compounds. Detailed studies on FAA were carried out while only brief discussions are made on the analogs. The main results obtained are that (1) FAA is a very flexible molecule, e.g., with the energy barrier up to about 3 kcal mol-1 from the reference conformation, the important torsional angle τ1 can change from 27.0° to 117.0°, τ2 from -168.0° to 2.0°, and τ3 from -50.0° to 30.0°; (2) the hydrogen-bonding effect plays an important role in determining lower-energy conformations; (3) among all the FAA conformations considered, some are active and some are inactive; (4) it seems that the analogs will have similar behavior to FAA when the torsional angle τ3 is restricted to the values which are around the equilibrium values; and (5) the hypothesis put forward previously has been further developed in this work. Now, we postulate that efficient charge transfers will lower the energy and that proper charge transfers will activate the molecule. There are mainly two different types of charge transfer corresponding to two different types of conformation, which are specified in this article. © 1997 John Wiley & Sons, Inc.
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  • 63
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    International Journal of Quantum Chemistry 62 (1997), S. 55-65 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: We compare geometry configurations, vibrational properties, and electronic structures of (HF)2 in a free state and inside argon atom shells Arn. For the first stage, molecular dynamics calculations for the (HF)2 · Ar62 heterocluster are performed with the help of model potentials HF(SINGLE BOND)HF, Ar(SINGLE BOND)Ar, and Ar(SINGLE BOND)HF. Then, ab initio quantum chemistry analysis is carried out for the smaller systems (HF)2 · Ar15 and (HF)2 · Ar6 when keeping the argon atoms closest to the trapped dimer. We conclude that the hydrogen-bonded complex (HF)2 gains some extra stability inside the argon shells, originating primarily from a decrease of intermolecular distance RFF. Electronic structure calculations are in accord with the changes in dynamical properties, namely, a noticeable increase in the vibrational frequency assigned to the F(SINGLE BOND)F stretching mode (+25 cm-1) and decrease in rms deviations for the corresponding coordinate δFF. In addition to these changes, the argon atoms of the nearest solvent shell donate a small fraction of electron charge which is spent for an increase of population of the antibonding orbital σ*Hf(SINGLE BOND)Ff of the free monomer unit and shift orbital energies primarily of the lone-pair fluorine species. These shifts are greater than the changes due to geometry alterations and the possible inaccuracies of the calculation scheme. © 1997 John Wiley & Sons, Inc.
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  • 64
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    International Journal of Quantum Chemistry 62 (1997), S. 13-21 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: An analysis of the anisotropic Heisenberg model is carried out by solving the Bethe ansatz solution of the model numerically as a function of the anisotropy parameter for finite N. A brief introduction to the limit of the infinite chain is presented. The energy for a few special limiting cases of the anisotropy parameter in the Hamiltonian are worked out. Numerical results for finite cycles as well as for the infinite chain are given. Comparison can then be made with the case of finite increasing N. © 1997 John Wiley & Sons, Inc.
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  • 65
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    International Journal of Quantum Chemistry 62 (1997), S. 47-53 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The MELD program is employed to evaluate the Slater average potential v(r) felt by an electron at the point r within an atom. The characteristic radius R of the atom is then defined by the classical turning point equation v(R) = -I, where I denotes the first ionization potential of the atom. The atomic radii defined in this way have a close correlation with the van der Waals atomic radii. © 1997 John Wiley & Sons, Inc.
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  • 66
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    International Journal of Quantum Chemistry 62 (1997), S. 77-88 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Highly accurate upper bounds for several 2Pe states of the Li isoelectronic series obtained by extensive Hylleraas-Cl calculations are given. The best value for the 22Pe state (1s2p2) of Li is -5.21373920 au. The evaluation of the occurring integrals is given explicitly. Additionally, we present some expectation values and isotope energies of the Li isoelectronic series. © 1997 John Wiley & Sons, Inc.
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  • 67
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    International Journal of Quantum Chemistry 62 (1997), S. 245-259 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: An efficient expansion method for the evaluation of VB matrix elements is introduced. The overlaps of VB wave functions of N electrons can be treated as algebrants, i.e., generalized determinants, of N × N matrices. An algebrant can be expanded with subalgebrants of lower orders in a successive way. By choosing Rumer spin bases and appropriately arranging the expansion, it is found that the number of unique subalgebrants involved in the expansion increases in a quite moderate way with N. In contrast to the traditional symmetric group approach, which explicitly utilizes all N! representation matrices, the new strategy incorporates the group theoretical factors in a simple way in the successive expansion. As only the unique subalgebrants are further expanded, the computational effort required by the new strategy scales in a very acceptable manner with the increasing number of electrons. © 1997 John Wiley & Sons, Inc. Int J Quant Chem 62: 245-259, 1997
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  • 68
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    International Journal of Quantum Chemistry 62 (1997), S. 261-264 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Characters of irreducible representations (irreps) of the symmetric group corresponding to the two-row Young diagrams, i.e., describing transformation properties of N-electron eigenfunctions of the total spin operators, have been expressed as explicit functions of the number of electrons N and of the total spin quantum number S. The formulas are useful in various areas of theory of many-electron systems, particularly in designing algorithms for evaluation of spectral density moments. © 1997 John Wiley & Sons, Inc.
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  • 69
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    International Journal of Quantum Chemistry 62 (1997), S. 291-296 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The geometries and S-H, S-S, and S-C bond dissociation energies for hydrogen sulfide, hydrogen disulfide, methanethiol, dimethyl disulfide, and dimethyl disulfide were calculated with both ab initio (ROHF and MP2), hybrid (BHandH, BHandHLYP, Becke3LYP and Becke3P86), and nonlocal (BLYP and BP86) density functional theory (DFT) methods. In all studies the 6-31 + G(d) basis set is used. The computed results are compared to the experimentally obtained values, targeting the selection of a suitable ab initio or DFT method for the study of these systems. © 1997 John Wiley & Sons, Inc.
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  • 70
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    International Journal of Quantum Chemistry 62 (1997), S. 297-302 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The mechanism and kinetics for the decomposition of β-hydroxypropaldehyde, primary and secondary β-hydroxyketones, were studied by using ab initio RHF/6-31G and RHF/6-31G* methods. The activation barriers of these reactions were refined to be 39.57, 40.10, and 36.80 kcal mol-1 at the MP2/ /RHF/6-31G* level, respectively. The calculated results show that each decomposition is a concerted process with hydrogen transferring and bond breaking via a six-membered cyclic transition state. The thermal rate constants of the decomposition of primary and secondary β-hydroxyketones were obtained by calculating microcanonical probability fluxes through each transition state. It is theoretically confirmed that methyl substitution at the hydroxyl carbon of β-hydroxyketones causes a small enhancement in rates. The theoretical investigations of the mechanism and the rate constants are in agreement with the experimental results. © 1997 John Wiley & Sons, Inc.
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  • 71
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    International Journal of Quantum Chemistry 63 (1997), S. 1079-1089 
    ISSN: 0020-7608
    Keywords: large-order perturbation theory ; lie algebra ; three-body problem ; symbolic computations ; helium atom ; Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The method of o(4, 2) operator replacements is generalized. As a result, the series whose limiting values when the variable goes to  +∞ should correspond to the two-electron atom energies now have rational coefficients. This generalization allows one also to compute the series for the case of singlet S symmetry, a case which could not be considered in the previous original formulation of the method. Series with rational coefficients for the helium singlet and triplet S ground-state energy are calculated up to order 41 and 45, respectively. Moreover, symbolic computations also allow one to give the first few coefficients of these series for arbitrary values of the nuclear charge Z. Finally, a new method for analytic continuation to the limit  +∞ is presented for the energies of the helium singlet and triplet ground states.   © 1997 John Wiley & Sons, Inc. Int J Quant Chem 63: 1079-1089, 1997
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  • 72
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    International Journal of Quantum Chemistry 63 (1997), S. 1099-1106 
    ISSN: 0020-7608
    Keywords: metathesis reactions ; bond order ; free valence ; minimum energy path ; nonsynchronization ; Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A few simple atom-transfer reactions (i.e., Ȧ+X-A→A-X+Ȧ) are studied by quantum mechanical ab initio methods. Emphasis is given to the detailed analysis of density matrices rather than to the energetics. Results reveal that during these reactions a small free valence always develops on the migrating atom at the transition state. The barriers in these reactions arise from the greater extent of bond cleavage in the reactant than that of bond formation in the transition state. Analysis of bond orders estimated from bond lengths using Pauling's relation also leads to the fact that the bond-cleavage process is more advanced than is the bond-formation process in these reactions.   © 1997 John Wiley & Sons, Inc. Int J Quant Chem 63: 1099-1106, 1997
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  • 73
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    Osteoporosis international 6 (1996), S. 345-354 
    ISSN: 1433-2965
    Keywords: Bone ; Calcium metabolism ; Hormones ; Lactation ; Osteoporosis ; Pregnancy
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Abstract Osteoporosis has long been described in pregnant women who developed vertebral fractures in the last trimester or shortly after delivery without underlying disorders. However, this condition appears to be relatively rare and the clinical features, associated metabolic abnormalities and a pathological mechanism have not been fully established. This paper reviews available data on osteoporosis and pregnancy and briefly discusses the relationship between pregnancy and bone mass, calcium homeostasis, systemic skeletal hormones and local factors to help explain the pathophysiology of this unique disorder.
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  • 74
    ISSN: 1433-2965
    Keywords: Absorptiometry ; Accuracy ; Bone ; Comparative study ; Dual-energy X-ray ; Femur ; In vitro ; Marrow fat, Quantitative CT
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Abstract Bone mineral measurements with quantitative computed tomography (QCT) and dual-energy X-ray absorptiometry (DXA) were compared with chemical analysis (ChA) to determine (1) the accuracy and (2) the influence of bone marrow fat. Total bone mass of 19 human femoral necks in vitro was determined with QCT and DXA before and after defatting. ChA consisted of defatting and decalcification of the femoral neck samples for determination of bone mineral mass (BmM) and amount of fat. The mean BmM was 4.49 g. Mean fat percentage was 37.2% (23.3%–48.5%). QCT, DXA and ChA before and after defatting were all highly correlated (r〉0.96,p〈0.0001). Before defatting the QCT values were on average 0.35 g less than BmM and the DXA values were on average 0.65 g less than BmM. After defatting, all bone mass values increased; QCT values were on average 0.30 g more than BmM and DXA values were 0.29 g less than BmM. It is concluded that bone mineral measurements of the femoral neck with QCT and DXA are highly correlated with the chemically determined bone mineral mass and that both techniques are influenced by the femoral fat content.
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  • 75
    ISSN: 1433-0385
    Keywords: Key words: Ultrasound ; Distraction osteogenesis ; Bone ; Complications. ; Schlüsselwörter: Sonographie ; Callusdistraktion ; Regenerat ; Komplikationen.
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Description / Table of Contents: Zusammenfassung. In einer prospektiven Studie wurden 20 Patienten während der Callusdistraktion am Unterschenkel sonographisch und radiologisch mit einem 7,5-MHz-Schallkopf in vier Ebenen in definierten Zeitabständen kontrolliert. Bei allen Patienten war der Corticotomiespalt als schalldurchlässige Corticalislücke darstellbar. Durchschnittlich 20,7 (14–28) Tage nach Distraktionsbeginn waren sonographisch echoreiche Strukturen mit dorsaler Schallauslöschung als Zeichen beginnender Regeneratverkalkung nachweisbar. Diese ordneten sich mit weiterer Distraktionsdauer zunehmend in Knochenlängsachse an. Radiologisch fanden sich erst durchschnittlich 48,3 Tage nach Distraktionsbeginn erste Zeichen einer Regeneratverkalkung. In der Distraktionsphase war sonographisch eine zuverlässige Längenbestimmung und damit eine Aussage über den Distraktionsverlauf sowie eine Erkennung von Störungen der Regeneratbildung bzw. postoperativen Hämatomen bei allen Patienten möglich. Mit zunehmender Durchstrukturierung verringerte sich die sonographische Beurteilbarkeit des Regenerats, so daß eine Einschätzung der Belastungssteigerung bzw. Fixateurdemontage nicht allein aufgrund des Sonogramms gestellt werden konnte. Sonographische Untersuchungen des Regenerats sind geeignet, die Strahlenbelastung des Patienten während der Distraktionsphase zu verringern und Komplikationen frühzeitig zu erkennen.
    Notes: Summary. In a prospective study 20 patients were monitored with serial sonograms and radiographs during distraction osteogenesis at the lower limb. All sonograms were obtained in four planes using a 7.5 MHz transducer. The distraction gap was seen as a sonolucent area in all patients after corticotomy. At an average of 20.7 (14–28) days after the beginning of the distraction, echogenic foci occurred and showed increasing longitudinal alignment with further distraction. Radiographical signs of beginning mineralization were seen an average of 48.3 days after the start of the distraction. Exact measurement of the distraction gap was possible in all patients during lengthening. Bone healing complications and hematoma could be detected by ultrasound. A rapid increase of bone mineralization was seen after the distraction was stopped. With increasing cortication of the regenerate bone, sonograms showed a hyper-reflecting solid line so that further mineralization and the time of removal of the fixator could not be assessed by ultrasound. Ultrasound is more sensitive than radiography in identifying new bone formation during distraction, measuring the length of the distraction gap, and detecting early bone-healing complications and can therefore reduce the need for radiographs.
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  • 76
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    Osteoporosis international 6 (1996), S. 189-195 
    ISSN: 1433-2965
    Keywords: Quantitative ultrasound ; Bone ; Institutionalized elderly
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Abstract Quantitative ultrasound of bone is a promising method for bone assessment: radiation-free, portable and predictive of hip fracture. Its portability allowed us to study the relationships between ultrasonic parameters of bone with age and with non-vertebral fractures in elderly women living in 19 nursing homes. Broadband ultrasound attenuation (BUA) and speed of sound (SOS) of the calcaneus were measured (and the stiffness index calculated) in a sample of 270 institutionalized women, aged 85±7 years, using an Achilles bone densitometer (Lunar). The effects of age, history of non-vertebral and non-traumatic fractures, body mass index, triceps skinfold and arm circumference were assessed on BUA, SOS and stiffness index. Furthermore, to evaluate longitudinally the influence of aging on the ultrasound parameters of bone, 60 subjects from the same group had a second ultrasound measurement after 1 year. The cross-sectional analysis of the data on all 270 women showed a significant decrease (p〈0.001) with age in BUA, SOS and stiffness index (−0.47%, −0.06%, and −1.01% respectively per year). In the 94 women (35%) with a history of previous non-vertebral fractures, ultrasound parameters were significantly lower (p〈0.0001) than in the 176 women with no history of fracture (−8.3% for BUA, −1.3% for SOS, −18.9% for stiffness index). In contrast, there was no significant difference in anthropometric measurements between the groups with and without previous non-vertebral fractures, although the measurements decreased significantly with age. In the longitudinal study, repeated quantitative ultrasound after 11.4±0.8 months showed no significant decrease in BUA (−1%) but a significant decrease in SOS (−0.3%,p〈0.0001) and in stiffness index (−3.6%,p〈0.0002). In conclusion, quantitative ultrasound of the calcaneus measures properties of bone which continue to decline in institutionalized elderly women, and is able to discriminate women with previous non-vertebral fractures.
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  • 77
    ISSN: 1432-2161
    Keywords: Key words Malignant fibroma ; Histiocytoma ; Bone ; Neoplasms
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Abstract  We report a case of MFH of the mandible in a 16-year-old girl. The mandible is a rare location of MFH of bone, with only 21 cases described in the literature. Clinical, pathologic, and radiologic features are discussed, with special emphasis on the unusual pathologic and radiographic features.
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  • 78
    ISSN: 1432-2161
    Keywords: Key words Intra-arterial chemotherapy ; Soft tissues ; Magnetic resonance imaging ; Neoplasms ; Bone
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Abstract  Objective. Intra-arterial chemotherapy (IAC) is frequently used as an adjuvant treatment for musculoskeletal tumors. Past studies have noted that IAC not only induces favorable effects in tumor, but may also cause muscle edema and necrosis in previously normal tissue, reflected as increased signal on T2-weighted scans. In order to evaluate the prevalence of these effects, we reviewed all patients receiving IAC and MRI at our institution. Methods. Our study population consisted of 24 patients who underwent IAC. All subjects were studied with MRI both pre-and post-IAC. None of the subjects in this study underwent surgery or radiation therapy until after the post-IAC MRI examination. Any muscle group involved by the tumor or peritumoral edema on the initial scan was excluded from the study. Catheter position during IAC was recorded as central or peripheral. Scans were scored positive if muscle groups in regions remote from the tumor site demonstrated increased T2 signal following IAC. Results. Six out of these 24 patients (25%) were found to have positive results. A significant association was found between peripheral catheter position and a positive scan post-IAC (Fisher’s exact test, P=0.024). Conclusion. Because of our exclusion criteria, we are convinced that the finding of increased T2 signal in 25% of our patients was caused by IAC and represents muscle edema or necrosis. Knowledge of this post-chemotherapy MR finding should help prevent confusion during the interpretation of follow-up MR examinations.
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  • 79
    ISSN: 1432-2161
    Keywords: Key words Tumoral calcinosis ; Cervical spine ; Soft tissue calcification ; Bone ; Computed tomography ; Magnetic resonance imaging
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Abstract  We report a case of a 12-year-old girl with idiopathic tumoral calcinosis of the neck. There are calcium deposits in the paraspinal soft tissue with bony involvement in the cervical spine. CT and MR images are presented along with clinical and pathological features. Bony involvement in this disease has not been recognized before.
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  • 80
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    Anatomy and embryology 193 (1996), S. 53-59 
    ISSN: 1432-0568
    Keywords: Ligament ; Bone ; Enthesis ; Remodelling ; Morphogenesis
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Abstract Bone soft tissue remodelling at the femoral and tibial insertions of the medial collateral ligament (MCL) of the rat knee was monitored at regular intervals from birth to 120 days of age in 40 Sprague Dawley rats. At birth the femoral insertion originated from the perichondrium of the epiphysis. By day 8 the perichondrium within the insertion had turned into fibrocartilage. Secondary ossification of the femoral epiphysis had progressed in the region near to the insertion site by day 15. The epiphyseal cartilage was entirely replaced by bone by day 40 except for the fibrocartilage within the insertion. After that stage, no qualitative change in zonal insertion characteristics was observed, but only increase in size and decrease in cellularity. At birth, the tibial ligament inserted onto the thin cortical bone of the metaphysis via periosteum. At day 8, osteoclasts started to resorb the thin cortical bone at the ligament insertion, thus forming a metaphyseal depression between days 10 and 20. From days 20 to 120, the insertion remained qualitatively unchanged, showing three zones, the ligament, periosteum, and metaphyseal trabecular bone. The deep periosteal layer showed osteoclastic activity in the proximal part and osteoblastic activity in the distal part. The migration mechanism of the ligament insertion during growth seems to be caused by this growth-related osteoclastic resorption of the proximal metaphyseal bone and by simultaneous osteogenic activity, which successively cements the distal part of the ligament to bone. The persistence of the periosteal layer and the metaphyseal depression for up to 120 days may be regarded as a sign of continuing growth in this animal model. This is the first investigation showing that the formation of the metaphyseal depression is a purely postnatal event, and suggests that this process might be initiated by the change in mode of growth and joint biomechanics after birth, enabling ligament development and migration in a growing and increasingly loaded weight-bearing joint. The mainly resorptive process, which takes place during development of the tibial MCL insertion, may account for the tensile failure of this ligament that commonly occurs at this site during growth. The pronounced morphological differences between the chondral femoral and the periosteal tibial attachment of the adult MCL are apparently caused by the different postnatal developmental processes at epiphyses and metaphyses.
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  • 81
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    Anatomy and embryology 194 (1996), S. 607-619 
    ISSN: 1432-0568
    Keywords: Cavitation ; Bone ; Immunohistochemistry ; In situ hybridization
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Abstract The development of the articular cartilage of the rabbit knee joint from the 17-day fetus to the 2-year adult rabbit has been examined. At 17 days, the developing femur and tibia are separated by the interzone. Cavitation occurs around 25 days; the cells of the intermediate layer flatten and move onto those of the chondogenous layers to create the articular surfaces. After birth, growth of the cartilage is mainly the result of matrix production. Ossification of the epiphyses is complete by 6 weeks postpartum. Horizontal zones can be distinguished in the articular cartilage; the superficial cells are aligned parallel to the surface, but in the deep layers the cells are in columns. The tidemark is first seen at 12–14 weeks. The matrix of the interzone in the 17-day fetus contains types I, III and V collagens, but no type II. After cavitation at 25 days, the surface layer of the articular cartilage still contains type I, but no type II collagen. From 6 weeks postnatal onwards, type II collagen is present throughout the cartilage and type I disappears. Type III collagen is initially in the interterritorial matrix, but later it is mainly pericellular. Type V collagen is pericellular both in the chondrogenous layers and later in the articular cartilage, but is not present in the epiphyseal cartilage below. From 6 weeks onwards, types III and V collagens create a capsule around all the chondrocytes above the tidemark. The relationship of types V and XI collagens is discussed. It is concluded that the articular chondrocytes form a unique subset of cells from the earliest stages of joint formation in the fetal rabbit.
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    Inflammation research 45 (1996), S. 457-463 
    ISSN: 1420-908X
    Keywords: Bone ; Prostaglandins ; Interleukin-1 ; Tumor necrosis factor ; Osteoblasts
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Abstract Interleukin-1 (IL-1) and tumor necrosis factor (TNF), two pleiotropic cytokines produced in inflammatory processes, inhibit bone matrix biosynthesis and stimulate prostanoid formation in osteoblasts. In the present study, the importance of prostaglandin formation in IL-1 and TNF-induced inhibition of osteocalcin and type I collagen formation has been examined. In the human osteoblastic cell line MG-63, IL-1α (10–1000 pg/ml), IL-1β (3–300 pg/ml) and TNF-α (1–30 ng/ml) stimulated prostaglandin E2 (PGE2) formation and inhibited, 1,25(OH)2-vitamin D3-induced osteocalcin biosynthesis as well as basal production of type I collagen. Addition of PGE2 or increasing the endogenous formation of PGE2 by treating the cells with arachidonic acid, bradykinin, Lys-bradykinin or des-Arg9-bradykinin, did not affect osteocalcin and type I collagen formation in unstimulated or 1,25(OH)2-vitamin D3-stimulated osteoblasts. Four non-steroidal anti-inflammatory drugs, indomethacin, flurbiprofen, naproxen and meclofenamic acid, inhibited basal, IL-1 β- and TNF-α-stimulated PGE2 formation in the MG-63 cells without affecting IL-1 β- or TNF-α-induced inhibition of osteocalcin and type I collagen formation. In isolated, non-transformed, human osteoblast-like cells, IL-1 β and TNF-α stimulated PGE2 formation and concomitantly inhibited 1,25(OH)2-vitamin D3-stimulated osteocalcin biosynthesis, without affecting type I collagen formation. In these cells, indomethacin and flurbiprofen abolished the effects of IL-1 β and TNF-α on prostaglandin formation without affecting the inhibitory effects of the cytokines on osteocalcin biosynthesis. These data show that IL-1 and TNF inhibit osteocalcin and type I collagen formation in osteoblasts independently of prostaglandin biosynthesis and that non-steroidal antiinflammatory drugs do not affect the effects of IL-1 and TNF on bone matrix biosynthesis.
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    Calcified tissue international 59 (1996), S. 474-479 
    ISSN: 1432-0827
    Keywords: Bone ; Apatite ; Collagen ; Demineralization ; Ultrastructure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine , Physics
    Notes: Abstract A technique to correlate the ultrastructural distribution of mineral with its organic material in identical sections of mineralized turkey leg tendon (MTLT) and human bone was developed. Osmium or ethanol fixed tissues were processed for transmission electron microscopy (TEM). The mineralized tissues were photographed at high, intermediate, and low magnifications, making note of section features such as fibril geometry, colloidal gold distribution, or section artifacts for subsequent specimen realignment after demineralization. The specimen holder was removed from the microscope, the tissue section demineralized in situ with a drop of 1 N HCl, then stained with 2% aqueous vanadyl sulfate. The specimen holder was reinserted into the microscope, realigned with the aid of the section features previously noted, and rephotographed at identical magnification used for the mineralized sections. A one to one correspondence was apparent between the mineral and its demineralized crystal “ghost” in both MTLT and bone. The fine structural periodic banding seen in unmineralized collagen was not observed in areas that were fully mineralized before demineralization, indicating that the axial arrangement of the collagen molecules is altered significantly during mineralization. Regions that had contained extrafibrillar crystallites stained more intensely than the intrafibrillar regions, indicating that the noncollagenous material surrounded the collagen fibrils. The methodology described here may have utility in determining the spatial distribution of the noncollagenous proteins in bone.
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  • 84
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    International archives of occupational and environmental health 69 (1996), S. 97-105 
    ISSN: 1432-1246
    Keywords: Keywords Lead ; Bone ; Smelter ; X-ray ; fluorescence ; Biological half-life
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Abstract  Object. The aim of this study was to determine the bone lead concentration in lead smelters and reference subjects, relate them to the lead concentration in blood (B-Pb) and urine (U-Pb), and to use the measured bone lead to calculate a biological half-life for lead in bone. Method and design. The lead concentration in the second phalanx of the left index finger (bone-Pb) was determined in vivo using an X-ray fluorescence technique. The study population comprised 89 smelters with a history of long-term exposure to lead (71 active and 18 retired) and 35 reference subjects (27 active and 8 retired) with no known occupational exposure to lead. Bone-Pb was related to the previous lead exposure, estimated as a time-integrated B-Pb (CBLI). Results. The retired smelters had the highest bone-Pb (median value 55 μg/g wet weight, as against 23 μg/g in active smelters) and 3 μg/g in the reference subjects. A strong positive correlation was observed between the bone-Pb and the CBLI among both active (r s =0.73; P〈0.001) and retired (r s =0.71; P=0.001) smelters. The corresponding correlations between the bone-Pb and the period of employment were of the same magnitude. For retired workers, there were positive correlations between the bone-Pb and the B-Pb (r s =0.58; P=0.011) and U-Pb (r s =0.56; P=0.02). Multiple regression analyses showed that bone-Pb was best described by the CBLI, which explained 29% of the observed variance (multiple r 2) in bone-Pb in active workers and about 39% in retired workers. The estimated biological half-life of bone-Pb among active lead workers was 5.2 years (95% confidence interval 3.3–13.0 years). Conclusions. The high bone-Pb seen in retired workers can be explained by the long exposure periods, the higher exposure levels in earlier decades, and the slow excretion of lead accumulated in bone. The importance of the skeletal lead pool as an endogenous source of lead exposure in retired smelters was indicated by the associations between the B-Pb or U-Pb, on the one hand, and the bone-Pb, on the other. In active workers, the ongoing occupational exposure was dominant. The in vivo X-ray fluorescence technique is still mainly a research tool, and more work has to be done before it can be used more widely in clinical practice. However, over the next decade we can anticipate retrospective, prospective and cross-sectional epidemiological studies in which bone lead determinations reflecting the previous lead exposure in both occupationally and nonoccupationally lead exposed populations are related to various types of adverse health outcomes. Such studies will improve our knowledge of dose–response patterns and provide data that will have an impact on hygienic threshold limit values and prevention of lead-induced diseases.
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  • 85
    ISSN: 1432-1076
    Keywords: Key words Bone mineral density ; Phenylketonuria ; Children ; Bone ; mineralization markers ; Mineral ; homeostasis
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Abstract Children with phenylketonuria (PKU) obtain a great deal of their protein and mineral intakes from synthetic elemental formulae devoid of phenylalanine. To assess the effect of such diets and/or the disease on bone mineralization, children with PKU were compared to normal children for many parameters of mineral homeostasis and bone mineralization. A total of 11 children with PKU of mean age 10.9 ± 4.2 years were compared to a large group of normal control children mean age 11.4 ± 4.2, and an age and sex matched subset (n = 11). Children with PKU had lower serum calcium (9.1 ± 0.9 vs 10.4 ± 1.9 mg/dl P 〈 0.01) amd magnesium (1.67 ± 1.4 vs 2.07 ± 0.16 mg/ dl, P 〈 0.001) but normal values for phosphorus, zinc, and copper. The percentage tubular reabsorption of phosphorus was increased in PKU (93 ± 3% vs 88 ± 6%, P 〈 0.05) suggesting a lower phosphorus intake and/or absorption. Serum 25-hydroxyvitamin D, parathyroid hormone and 1,25 dihydroxyvitamin D were similar in PKU and control children. Serum albumin and lean body mass by dual energy X-ray absorption were not different suggesting that protein intake was adequate. In the 11 pairs, a decreased bone mineral density was seen for the lumbar spine (0.61 ± 0.15 vs 0.72 ± 0.24 P 〈 0.05), and lower extremities (1.56 ± 0.30 vs 1.87 ± 0.56 P 〈 0.05) by paired t-test. Compared to the total controls and the paired controls, decreases were seen in markers of bone formation; bone alkaline phosphatase, (72 ± 30 vs 126 ± 43 P 〈 0.001), osteocalcin (10.7 ± 3.4 vs 13.1 ± 2.0 P 〈 0.05) and procollagen type I carboxyterminal propeptide. No differences were seen in the bone resorption markers tartrate resistant acid phosphatase and urine Ca/Cr. The changes noted could not be related after age correction to serum phenylalanine levels, protein intake, or mineral intakes. It is unclear whether deficits in bone mineralization relate to the disease process itself or its treatment.
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  • 86
    ISSN: 1432-2161
    Keywords: Key words MRI ; Knee ; osteoarthritis ; Bone ; abnormalities ; Gadolinium-DTPA ; Animal study
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Abstract  Objective. The objective of this study was to determine the value of MRI in the detection of degenerative bone marrow abnormalities in an animal osteoarthritis model. Design. In 10 dogs with experimentally induced unilateral osteoarthritis of the knee, MRI was performed using two-dimensional spin-echo (2D-SE) and three-dimensional gradient-echo (3D-GE) imaging. Contrast enhanced T1-weighted 2D-SE sequences were also obtained after injection of gadolinium-DTPA. The results were compared with the gross and histopathologic findings and with radiography. Results. Histopathologic specimens revealed 21 osteosclerotic lesions and 5 intraosseous cysts. On 2D-SE images, 24 of 26 lesions were detected, while 21 of 26 lesions were identified on 2D-GE sequences. Radiography, including conventional tomography, demonstrated 9 of 26 lesions. Regardless of the sequence weighting, all osteosclerotic lesions appeared hypointense on MRI. Signal loss in bone sclerosis resulted primarily from the reduction of intact fat marrow, the increased bone density being of secondary importance. Quantitative signal analysis allowed approximate estimation of the grade of sclerosis. On postcontrast images, sclerotic bone remained hypointense, although significant but non-specific enhancement relative to the normal fat marrow was observed. The extent of contrast enhancement did not correlate with the grade of osteosclerosis. All five cysts were readily diagnosed by MRI. Cysts displayed either central or marginal contrast enhancement within their cavities. Conclusions. MRI provides a sensitive method for the diagnosis of osteoarthritic bone abnormalities, allowing their differentiation from most non-degenerative subarticular lesions.
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  • 87
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    International Journal of Quantum Chemistry 57 (1996), S. 7-15 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The solution of the Schrödinger equation for the d-dimensional hydrogen atom in a d-dependent potential defined by Gauss' law has been studied by the shifted 1/d method and the δ expansion. These methods provide analytical formulas for the eigenvalues and eigenfunctions which have been tested against “exact” numerical values obtained recently. The comparison shows that the results obtained with the analytical expressions are in excellent accord with the numerical ones and, on the other hand, provide a theoretical justification for a proposed empirical expression for the energies of the two-dimensional hydrogen atom with a logarithmic potential energy function. © 1996 John Wiley & Sons, Inc.
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    International Journal of Quantum Chemistry 57 (1996), S. 17-33 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: An analysis of the structure of the optimized effective Kohn-Sham exchange potential vx and its gradient approximations is presented. The potential is decomposed into the Slater potential vs and the response of vs to density variations, vresp. The latter exhibits peaks that reflect the atomic shell structure. Kohn - Sham exchange potentials derived from current gradient approaches for the exchange energy are shown to be quite reasonable for the Slater potential, but they fail to approximate the response part, which leads to poor overall potentials. Improved potentials are constructed by a direct fit of vx with a gradient-dependent Padé approximant form. The potentials obtained possess proper asymptotic and scaling properties and reproduce the shell structure of the exact vx. © 1996 John Wiley & Sons, Inc.
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    International Journal of Quantum Chemistry 57 (1996), S. 43-51 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Analytical exact expressions are obtained for matrix elements of the modified Pöschl-Teller oscillator over different operators including powers of the hyperbolic functions sinh(α x), cosh(α x), and tanh(α x) and the differential operators d/dx and d2/dx2. These expressions are derived using explicitly the Pöschl-Teller eigenfunctions. In addition, several recursion relations connecting different Pöschl-Teller matrix elements are obtained using the factorization and hypervirial techniques. It is shown that these relations can be used to make easier the computation of the matrix elements. © 1996 John Wiley & Sons, Inc.
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  • 90
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    International Journal of Quantum Chemistry 57 (1996), S. 53-61 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The D-dimensional Coulomb system serves as a starting point for generating generalized atomic shells. These shells are ordered according to a generalized Madelung rule in D dimensions. This rule together with an Aufbau Prinzip is applied to produce a D-dimensional periodic table. A model is developed to rationalize the ordering of the shells predicted by the generalized Madelung rule. This model is based on the introduction of a Hamiltonian, invariant under the q-deformed algebra Uq(so(D)), that breaks down the SO(D + 1) dynamical symmetry of the hydrogen atom in D dimensions. The D = 2 case (Flatland) is investigated in some detail. It is shown that the neutral atoms and the (moderately) positive ions correspond to the values q = 0.8 and q = 1, respectively, of the deformation parameter q. © John Wiley & Sons, Inc.
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    International Journal of Quantum Chemistry 57 (1996), S. 137-137 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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  • 92
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    International Journal of Quantum Chemistry 57 (1996), S. 1-2 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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  • 93
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    International Journal of Quantum Chemistry 57 (1996), S. 123-135 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Ab initio calculations at the scf level were carried out to compute the polarization potential map (mpp) of the nucleic acid bases: cytosine, thymine, uracil, adedine, and guanine. For this purpose, the Dunning's 9s5p basis set contracted to a split-valence, was selected to perform the calculations. The molecular polarization potential (mpp) at each point was evaluated by the difference between the interaction energy of the molecule with a unit point charge and the molecular electrostatic potential (mep) at that point. meps and mpps for the different molecules were computed with a density of 5 points/Å2 on the van der Waals surface of each molecule, defined using the van der Waals radii. Due to the symmetry of the molecules, only half the points were computed. The total number of points calculated was 558 for cytosine, 621 for thymine, 526 for uracil, 666 for adenine, and 699 for guanine. The results of these calculations are analyzed in terms of their implications on the molecular interactions between pairs of nucleic acid bases. © 1996 John Wiley & Sons, Inc.
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    International Journal of Quantum Chemistry 57 (1996) 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
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    Topics: Chemistry and Pharmacology
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    International Journal of Quantum Chemistry 57 (1996), S. 139-139 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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  • 96
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    International Journal of Quantum Chemistry 57 (1996), S. 141-155 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The matrix differential calculus is applied for the first time to a quantum chemical problem via new matrix derivations of integral formulas and gradients for Hamiltonian matrix elements in a basis of correlated Gaussian functions. Requisite mathematical background material on Kronecker products, Hadamard products, the vec and vech operators, linear structures, and matrix differential calculus is presented. New matrix forms for the kinetic and potential energy operators are presented. Integrals for overlap, kinetic energy, and potential energy matrix elements are derived in matrix form using matrix calculus. The gradient of the energy functional with respect to the correlated Gaussian exponent matrices is derived. Burdensome summation notation is entirely replaced with a compact matrix notation that is both theoretically and computationally insightful. © 1996 John Wiley & Sons, Inc.
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
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  • 97
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 57 (1996), S. 157-172 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The size-extensive quadratic CI method with single(s), double(D), and triple (T) excitations, QCISDT, is compared with QCISD, QCISD(T), CCSDT-n, and CCSDT. It is shown that QCISDT results are more accurate than are either QCISD or QCISD(T) results. In particular, QCISDT turns out to be more stable than are QCISD and QCISD(T) in cases with considerable multireference character. QCISDT and CCSDT results are of similar accuracy with slight advantages for the former method. Since QCISDT is much easier to implement on a computer than is CCSDT, it is an attractive alternative to CCSDT. © 1996 John Wiley & Sons, Inc.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
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  • 98
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 57 (1996), S. 173-182 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: This article presents remarks on the meaning of stopping power and of its magnitude. More precisely, the first set of remarks concerns the connection of stopping power with elements of particle-transport theory, which describes particle transport and its consequences in full detail, including its stochastic aspects. The second set of remarks concerns the magnitude of the stopping power of a material and its relation with the material's electronic structure and other properties. © 1996 John Wiley & Sons, Inc.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
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  • 99
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 57 (1996), S. 219-227 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: For the first hydrogen bond of the guanine-cytosine (G-C) pair, the potential function V(r, R) is found for the nonequilibrium bond length R. A new form of the semiempirical potential function, Clementi's calculations for V(r, R0) and some experimental data are used. New wave functions and energy levels as a function of the H-bond length for the ground and several excited states are obtained. This allows one to obtain frequencies and amplitudes of some vibrations of the G-C pair side groups involved in the formation of the hydrogen bond when the latter is not excited and when it is excited to the first energy level. © 1996 John Wiley & Sons, Inc.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
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  • 100
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 57 (1996), S. 229-233 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Restricted open-shell Hartree-Fock and unrestricted Hartree-Fock calculations of the electric-field gradient in atoms B, N, O, Al, S, and Cl were performed by relieving the spherical symmetric constraint. The Sternheimer's core polarization effect is then automatically taken into account. The orbitals produced by the axial symmetric self-consistent field are found to have axial symmetry of s-d and p-f mixing types. However, the nonequivalence of the three p orbitals also gives rise to ambiguity. © 1996 John Wiley & Sons, Inc.
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
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