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  • 2020-2023
  • 2000-2004  (21)
  • 1985-1989  (242)
  • 1860-1869
  • Computational Chemistry and Molecular Modeling  (224)
  • Diagnosis
  • 1
    Electronic Resource
    Electronic Resource
    Spectroscopic studies on some phenylethylamine drugs: Molecular orbital calculations (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 31 (1987), S. 855-869 
    Details
    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 electronic absorption spectra of some phenylethylamine drugs, namely, d-pseudoepherine, l-pseudoephedrine, l-ephedrine, dl-ephedrine dl-norephedrine, phenylethylamine, methoxyphenamine, and l-noradrenaline were investigated in polar and nonpolar solvents. The observed transitions were interpreted, and the role of σ-π interaction was explored. Molecular orbital calculations were performed on representatives of the above group of compounds, namely, d-pseudoephedrine, l-ephedrine, and l-noradrenaline using the INDO procedures and adopting the best conformer of the molecule. The transition energy, band intensity, and dipole moments were calculated and corresponded satisfactorily with the experimental values.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560310603
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  • 2
    Electronic Resource
    Electronic Resource
    Microbiological confirmation of tuberculosis cases at diagnosis and at the end of treatment in Italy (2000)
    Springer
    European journal of epidemiology 16 (2000), S. 719-724 
    Details
    ISSN: 1573-7284
    Keywords: Diagnosis ; Microbiology ; Treatment monitoring ; Tuberculosis
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Abstract Microbiological findings at diagnosis and at the end of treatment are relevant for evaluating tuberculosis (TB) treatment programmes. The objectives of this study were to describe the microbiological findings at diagnosis and at the end of treatment in pulmonary and extrapulmonary TB patients treated under programme conditions in Italy. The study was a prospective monitoring activity based on the collection of standard recording and reporting forms from a representative sample of Italian TB Units. The forms with individual data were reviewed and analysed on a quarterly basis, 9 months after enrolment. The complete bacteriological profile of patients was analysed at diagnosis and at the completion of treatment. Individual data on 992 patients were analysed. At diagnosis 320 (32.2%) of cases were pulmonary sputum smear positive, 361 (36.4%) pulmonary smear negative or not done and 311 (33.4%) extrapulmonary; 424 (42.7%) of all TB cases were culture confirmed at diagnosis (368, 50.2%, of pulmonary cases); 575 (84.4%) of pulmonary cases had a culture done at diagnosis and 156 (22.9%) at the end of treatment (p〈 0.001); 572 (84%) had a sputum smear done at diagnosis and 164 (24.1%) at the end of treatment (p〈 0.001). Although the rate of bacteriologically confirmed cases is similar to that of other European countries, the bacteriological confirmation at diagnosis and, particularly, at the end of treatment, is sub-optimal. The importance of further disseminating national guidelines among physicians managing TB is emphasized, in order to achieve a higher proportion of TB cases bacteriologically confirmed at diagnosis and monitored at the end of treatment.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1023/A:1026798000966
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  • 3
    Electronic Resource
    Electronic Resource
    The difluoroethylenes: A reconsideration of the “Cis effect” (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 29 (1986), S. 61-72 
    Details
    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 molecular orbital calculations have been carried out on all three isomers of difluoroethylene with geometry optimization. The calculations were done with a “double-zeta” basis set. After correction of the SCF energies for the effect of electron correlation, the 1,1-isomer is shown to be 8 kcal/mole lower in energy than the cis, which is 1 kcal/mole more stable than the trans. As the stabilization of the isomers increases, the distance between the fluorine atoms decreases: trans, 3.57 Å; cis, 2.77 Å; 1,1-isomer 2.20 Å. A simple explanation for these trends is based upon electrostatics and the small size and high electronegativity of the fluorine atom. As the fluorine atoms come closer together, the destabilization due to nuclear repulsions and electron repulsions is offset by the increased stabilizing electrons-nuclei attractions.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560290107
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  • 4
    Electronic Resource
    Electronic Resource
    On the use of perturbation theory corrections to numerically selected MRDCI calculations (1985)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 6 (1985), S. 88-92 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: If numerical configuration selection procedures are used in MRDCI calculations, the full MRDCI energy may be estimated by adding energy corrections obtained by perturbation theory. Accurate results may then be obtained by including all selected CFs in the zero-order function instead of only the reference CFs.
    Additional Material: 4 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540060203
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  • 5
    Electronic Resource
    Electronic Resource
    Molecular mechanics (MM2) calculations on peptides and on the protein Crambin using the CYBER 205 (1989)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 10 (1989), S. 503-513 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: The MM2 potential functions for amides and peptides have been further extended by examining the experimental crystal structures for cyclo-(-Ala-Ala-Gly-Gly-Ala-Gly-), I, and cyclo-(-Ala-Ala-Gly-Ala-Gly-Gly-), II. The force field obtained was then applied to a study of the structure of the hydrophobic protein Crambin, for which a high resolution crystal structure is available. The energy minimization was carried out using a version of MM2 adapted to the CYBER 205.
    Additional Material: 6 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540100408
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  • 6
    Electronic Resource
    Electronic Resource
    Predicting microscopic extrauterine spread of endometrial carcinoma with MRI to support less invasive therapy (2000)
    Springer
    International journal of clinical oncology 5 (2000), S. 158-163 
    Details
    ISSN: 1437-7772
    Keywords: Key words Endometrial carcinoma ; MRI ; Diagnosis ; Minimally invasive therapy
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Abstract Background. Magnetic resonance imaging (MRI) provides precise staging of endometrial carcinoma. However, we have sometimes experienced patients with microscopic extrauterine extension in whom MRI showed the disease as being limited to the uterus. We studied indirect MRI signs for microscopic extrauterine spread of endometrial carcinoma which outwardly seemed to be limited to within the uterus. Methods. MRI studies and the clinical records of 100 patients with surgically proven endometrial carcinoma were retrospectively reviewed. We evaluated: (1) MRI staging, (2) tumor growing at the orifices of the fallopian tube in the uterine fundus, (3) hydrosalpinx, and (4) ascites, in each MRI study. Results. Surgical specimens showed that 12 of the 100 patients had extrauterine spread, with 1 patient showing both ovarian extension and omental metastasis; there ovarian extension in 3, extension to the fallopian tubes in 3, omental metastasis in 1, and positive peritoneal cytology in 4. Tumor growing at the orifices of the fallopian tubes with deep myometrial invasion showed higher accuracy for predicting microscopic intrauterine spread (82.0%) although it was not significantly different from the accuracy of deep myometrial invasion anywhere within the uterus (75.0%). However, tumor growing at the orifices of the fallopian tubes in a patients with stage Ia disease showed a high negative predictive value (89.7%). Hydrosalpinx had the highest specificity (98.9%) and accuracy (88.0%); however, it did not seem to be practical because it was observed in only 2 patients. Ascites in postmenopausal patients showed higher specificity (93.5%), although it was not considered to be useful in the premenopausal patients. Conclusion. Tumor extension at the orifices of the fallopian tubes in patients with stage Ia disease, and ascites in postmenopausal patients on MRI seemed to be predictive factors for microscopic extrauterine spread.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/PL00012031
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  • 7
    Electronic Resource
    Electronic Resource
    Glycogen storage disease type Ia: recent experience with mutation analysis, a summary of mutations reported in the literature and a newly developed diagnostic flowchart (2000)
    Springer
    European journal of pediatrics 159 (2000), S. 322-330 
    Details
    ISSN: 1432-1076
    Keywords: Key words Glycogen storage disease type Ia ; Glucose-6-phosphatase ; Mutations ; Diagnosis ; Prenatal diagnosis
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Abstract We studied the glucose-6-phosphatase (G6Pase) gene of 30 unrelated glycogen storage disease type Ia (GSD Ia) patients using single strand conformational polymorphism (SSCP) prior to automated sequencing of exons revealing an aberrant SSCP pattern. In all patients we could identify mutations on both alleles of the G6Pase gene, indicating that this method is a reliable procedure. A total of 14 different mutations were identified. R83C (16/60), 158delC (12/60), Q347X (7/60), R170X (6/60) and ΔF327 (4/60) were found most frequently. Nine other mutations accounted for the other 15 mutant alleles. Two DNA-based prenatal diagnoses were performed successfully. At present, 56 mutations in the G6Pase gene have been reported in 300 unrelated GSD Ia patients and an overview of these mutations is presented. Evidence for a clear genotype-phenotype correlation could be established neither from our data nor from those in the literature. With increased knowledge about the genetic basis of GSD Ia and GSD Ib and the high detection rate of mutations, it is our opinion that the diagnoses GSD Ia and GSD Ib can usually be based on clinical and biochemical abnormalities combined with mutation analysis instead of enzyme assays in liver tissue obtained by biopsy. A newly developed flowchart for the diagnosis of GSD I is presented. Conclusion Increased knowledge of the genetic basis of glycogen storage disease type I provides a DNA-based diagnosis, prenatal DNA-based diagnosis in chorionic villus samples and carrier detection.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/s004310051281
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  • 8
    Electronic Resource
    Electronic Resource
    Fascioliasis in Spain: A review of the literature and personal observations (1985)
    Springer
    European journal of epidemiology 1 (1985), S. 121-126 
    Details
    ISSN: 1573-7284
    Keywords: Fascioliasis ; Geographical distribution ; Epidemiology ; Diagnosis
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Abstract The fascioliasis induced by Fasciola hepatica is a syndrome which has still not been fully clarified in this country, though the different peninsular regions are suitable for completion of the life cycle of the worm; infested animals may found throughout these regions and in almost all of them human fascioliasis has been diagnosed, with the greatest incidence in the Basque Country, Navarra and La-Rioja. This greater appearance is probably related to the dietary habits in those areas, since the consumption of water cress is undoubtedly the principal source of contamination and is entirely responsible for the rest of the epidemiology of the diseases in humans. In the cases studied, the clinical symptoms did not differ from those habitually found in this syndrome. Serological methods have resolved the diagnosis in the acute phase of the disease and furthermore are of great use for monitoring post-treatment evolution. The cases studied by this Department were diagnosed with immunodiffusion, haemagglutination and immunoelectrophoresis techniques and the evolution of the patients was also followed by immunodiffusion and haemagglutination.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00141804
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  • 9
    Electronic Resource
    Electronic Resource
    333. Das Bauchaortenaneurysma im Wandel (1986)
    Springer
    Langenbeck's archives of surgery 369 (1986), S. 851-851 
    Details
    ISSN: 1435-2451
    Keywords: Abdominal aortic aneurysm ; Diagnosis ; Operative technique ; Bauchaortenaneurysma ; Diagnostik ; Operationstechnik
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Description / Table of Contents: Zusammenfassung Fortschritte in der nicht-invasiven Diagnostik (Ultraschall) haben dazu geführt, daß in den vergangenen 3 Jahren mehr Bauchaortenaneurysmen (BAA) operiert wurden als in den 10 Jahren zuvor. Hinzu kommt, daß die Zahl der asymptomatischen (Op-Letalität: 0) und symptomatischen BAA (OP-Letalität: 4%) häufiger operiert werden. Dagegen ist die Zahl der rupturierten BAA (OP-Letalität nur geringfügig auf 41% gesunken) erfreulich abgefallen. Der Wandel in der Operatinstechnik zeigt sich beim BAA in der Vereinfachung.
    Notes: Summary Progress in non-invasive diagnosis (ultrasonography) has led to an increase in operations for abdominal aortic aneurysms (AAA). This applies particularly to asymptomatic AAA (operative mortality: 0) and symptomatic AAA (operative mortality: 4%). In contrast, the number of ruptured AAA (here the operative mortality has been reduced only slightly to 41 %) has fortunately fallen. The key to grogress in the operative technique in this field has been simplification.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01274654
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  • 10
    Electronic Resource
    Electronic Resource
    Penetrating injuries involving the anterior cranial fossa (1989)
    Springer
    European archives of oto-rhino-laryngology and head & neck 246 (1989), S. 411-416 
    Details
    ISSN: 1434-4726
    Keywords: Head trauma ; Anterior cranial fossa injuries ; Cerebrospinal fluid rhinorrhea ; Diagnosis ; Prognosis
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary Penetrating injuries of the anterior cranial fossa may result in permanent neurologic changes or even death if injuries are unrecognized and remain untreated. The diverse etiologies of such injuries are reviewed, as well as their diagnosis, treatment and prognosis.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00464300
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