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  • Articles: DFG German National Licenses  (232)
  • 1985-1989  (232)
  • 1945-1949
  • 1987  (232)
  • Biochemistry  (133)
  • Genetics  (99)
Source
  • Articles: DFG German National Licenses  (232)
Material
Years
  • 1985-1989  (232)
  • 1945-1949
Year
Keywords
  • 1
    Electronic Resource
    Electronic Resource
    Heredity and blood pressure in humans: an overview (1987)
    Springer
    Pediatric nephrology 1 (1987), S. 69-75 
    Details
    ISSN: 1432-198X
    Keywords: Blood pressure ; Essential hypertension ; Genetics ; Epidemiology
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Abstract This paper presents a review of the genetic transmission of normal blood pressure and of essential hypertension. Familial aggregation of normal blood pressure has been reported in adults, in children and even in newborns. Blood pressure aggregation phenomenon, however, is the result of both a genetic component and shared environmental factors. More specific for each etiological factor were the studies of blood pressure aggregation in twins and in adopted children. Attention was focused on the Montreal Adoption Study. In essential hypertension, a Japanese study is reviewed showing the occurrence of hypertension in the offspring of hypertensive parents. The heterogeneity of essential hypertension is underlined and two of the multiple etiological factors are particularly considered for their genetic component: the response to salt intake and erythrocyte cation fluxes. The conclusion from the literature reviewed is that essential hypertension is a polygenic disease transmitted by polygenic systems.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00866887
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  • 2
    Electronic Resource
    Electronic Resource
    C4 isotype deficiency in IgA nephropathy (1987)
    Springer
    Pediatric nephrology 1 (1987), S. 136-139 
    Details
    ISSN: 1432-198X
    Keywords: IgA nephropathy ; Genetics ; Complement ; C4 ; Glomerulonephritis
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Abstract C4 and factor B typing were performed in 37 pediatric patients with primary IgA nephropathy. Null alleles for C4B occurred with a frequency of 26% in patients, as compared to 15% in healthy controls (NS). The phenotype of C4B deficiency (homozygous C4B null), however, was found in 16% of patients and 4% of controls (P〈0.05). Comparison of observed C4B phenotypes with those predicted from the Hardy-Weinberg equilibrium also confirmed an excess of C4B deficiency (P〈0.0005). In contrast, there was no evidence of distortion in the frequencies of the C4A null allele or phenotype, or of the factor B alleles. The data suggest that C4B deficiency may be one of multiple interacting factors contributing to the development of this glomerulopathy.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00849283
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  • 3
    Electronic Resource
    Electronic Resource
    Genetics of cystic kidney diseases (1987)
    Springer
    Pediatric nephrology 1 (1987), S. 397-404 
    Details
    ISSN: 1432-198X
    Keywords: Cystic kidneys ; Genetics ; Prenatal diagnosis ; Linkage studies ; Potter sequence
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Abstract Despite the high incidence of cystic kidney diseases, affected families are not usually well informed of the inheritance of these disorders. Genetic counselling must be based on precise diagnostic criteria. Detailed information on the different types of cystic kidney disease is summarized, including clinical features, pathology, radiology, prenatal diagnosis and the risk of recurrence. In addition, a genetic interpretation is given of the Caroli syndrome, Potter sequence as well as congenital hepatic fibrosis.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00849243
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  • 4
    Electronic Resource
    Electronic Resource
    Genetics of Alport's syndrome (1987)
    Springer
    Pediatric nephrology 1 (1987), S. 436-438 
    Details
    ISSN: 1432-198X
    Keywords: Alport's syndrome ; Genetics ; Heterogeneity
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Abstract The pattern of inheritance in Alport's syndrome has been controversial for some time. Recent studies have clarified the mode of inheritance in this disease. Alport's syndrome is a heterogeneous disorder made up of a number of genetically distinct syndromes, with an autosomal dominant, an X-linked dominant and a rare autosomal recessive form. Clinical analysis shows that there are many distinct forms with or without nerve deafness, and with early or late occurrence of end-stage renal disease.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00849250
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  • 5
    Electronic Resource
    Electronic Resource
    Cloning and sequence of the mdh structural gene of Escherichia coli coding for malate dehydrogenase (1987)
    Springer
    Archives of microbiology 149 (1987), S. 36-42 
    Details
    ISSN: 1432-072X
    Keywords: Catabolite repression ; Genetics ; Malate dehydrogenase ; Molecular cloning ; Sequence ; CRP binding site ; Escherichia coli
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology
    Notes: Abstract The malate dehydrogenase gene of Escherichia coli, which is susceptible to catabolite and anaerobic repression, has been cloned using plasmic pLC32-38 of Clarke and Carbon (1976). The nucleotide sequence was determined of a 2.47 kbp fragment, containing the mdh structural gene. All information necessary for expression of the mdh structural gene was mapped within a 1.3 kbp SphI-BstEII fragment. Compared with the untransformed wild type, transformations with pUC19 vector, containing this fragment, gave up to 40-fold more malate dehydrogenase activity in both E. coli wild type and mdh mutant recipients. Catabolite repression was not affected in the transformants. A possible CRP binding site in the promotor region of the mdh gene provides evidence for a co-regulation with fumA gene, the structural gene of fumarase, which is also subject to catabolite repression. The structures for transcription initiation and termination were similar to those previously described for E. coli. Amino acid sequence homologies between pro- and eucaryotic malate dehydrogenases are discussed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00423133
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  • 6
    Electronic Resource
    Electronic Resource
    Pathologic features in two siblings with the Pena-Shokeir I syndrome (1987)
    Springer
    European journal of pediatrics 146 (1987), S. 283-287 
    Details
    ISSN: 1432-1076
    Keywords: Pena-Shokeir I syndrome ; Facial anomalies ; Ankylosis ; Pulmonary hypoplasia ; Genetics
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Abstract Two siblings whose clinical and pathologic features were consistent with the “Syndrome of camptodactyly, multiple ankyloses and pulmonary hypoplasia” originally described by Pena and Shokeir were examined at autopsy. Additional features were intrauterine growth retardation, immaturity of the central nervous system (CNS) and atrophy of skeletal muscles. Our data suggest that CNS damage may cause the complicated phenotypic abnormalities of the syndrome.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00716474
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  • 7
    Electronic Resource
    Electronic Resource
    Epilepsy with primarily generalized myoclonic-astatic seizures: a genetically determined disease (1987)
    Springer
    European journal of pediatrics 146 (1987), S. 550-554 
    Details
    ISSN: 1432-1076
    Keywords: Epilepsy ; Genetics ; Myoclonic-astatic seizures
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Abstract This paper presents case reports of patients suffering from myoclonic-astatic and stimulus-sensitive myoclonic seizures, respectively. It gives details of clinical and EEG data in the pertinent families. This is discussed in the context of controversial nosographic concepts of epilepsies with myoclonic seizures, and of the results of extensive family investigations. The findings demonstrate the decisive importance of hereditary factors in the pathogenesis of myoclonic and myoclonic-astatic epilepsy, the genetic background of which is probably polygenic.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF02467351
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  • 8
    Electronic Resource
    Electronic Resource
    Genetics of α-amylases from rye endosperm (1987)
    Springer
    Theoretical and applied genetics 73 (1987), S. 440-444 
    Details
    ISSN: 1432-2242
    Keywords: Secale cereale L. ; Genetics ; α-Amylase ; Isozymes ; Modifiers
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology
    Notes: Summary Fifteen inbred lines of rye, F1 and F2 progenies from crosses between lines were studied using polyacrylamide gel electrophoresis. Conventional genetic analysis of α-amylase zymograms showed that the 19 bands detected in the endosperm of germinating caryopses were controlled by three linked structural loci and one independent modifying locus, which influenced the electrophoretic mobility of isozymes. Two codominant alleles were found at the α-Amy1, α-Amy2 structural loci and the M-α-Amy modifying locus while the α-Amy3 locus had three alleles. Double-banded expression of the α-amylase alleles was probably due to the simultaneous presence of modified and unmodified forms of isozymes on the zymogram.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00262513
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  • 9
    Electronic Resource
    Electronic Resource
    Morphology and ultrastructure of 11 barley shrunken endosperm mutants (1987)
    Springer
    Theoretical and applied genetics 74 (1987), S. 177-187 
    Details
    ISSN: 1432-2242
    Keywords: Barley ; Grain development ; Mutants ; Ultrastructure ; Genetics
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology
    Notes: Summary Eleven Na-azide induced barley shrunken endosperm mutants expressing xenia (sex) were characterized genetically and histologically. All mutants have reduced kernel size with kernel weights ranging from 11 to 57% of the wild type. With one exception, the mutant phenotypes are ascribable to single recessive mutant alleles, giving rise to a ratio of 3∶1 of normal and shrunken kernels on heterozygous plants. One mutant (B10), also monofactorially inherited, shows a gene dosage dependent pattern of expression in the endosperm. Among the 8 mutants tested for allelism, no allelic mutant genes were discovered. By means of translocation mapping, the mutant gene of B10 was localized to the short arm of chromosome 7, and that of B9 to the short arm of chromosome 1. Based on microscopy studies, the mutant kernel phenotypes fall into three classes, viz. mutants with both endosperm and embryo affected and with a non-viable embryo, mutants with both endosperm and embryo affected and with a viable embryo giving rise to plants with a clearly mutant phenotype, and finally mutants with only the endosperm affected and with a normal embryo giving rise to plants with normal phenotype. The mutant collection covers mutations in genes participating in all of the developmental phases of the endosperm, i.e. the passage from syncytial to the cellular endosperm, total lack of aleurone cell formation and disturbance in the pattern of aleurone cell formation. In the starchy endosperm, varying degrees of cell differentiation occur, ranging from slight deviations from wild type to complete loss of starchy endosperm traits. In the embryo, blocks in the major developmental phases are represented in the mutant collection, including arrest at the proembryo stage, continued cell divisions but no differentiation, and embryos deviating only slightly from the wild type.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00289966
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  • 10
    Electronic Resource
    Electronic Resource
    Influence of genetic variance on sodium sensitivity of blood pressure (1987)
    Springer
    Journal of molecular medicine 65 (1987), S. 101-109 
    Details
    ISSN: 1432-1440
    Keywords: Blood Pressure ; Hypertension ; Salt ; Sodium ; Genetics ; Twin Model ; Salt Restriction
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary To examine the effect of genetic variance on blood pressure, sodium homeostasis, and its regulatory determinants, we studied 37 pairs of monozygotic twins and 18 pairs of dizygotic twins under conditions of volume expansion and contraction. We found that, in addition to blood pressure and body size, sodium excretion in response to provocative maneuvers, glomerular filtration rate, the renin-angiotensin system, and the sympathetic nervous system are influenced by genetic variance. To elucidate the interaction of genetic factors and an environmental influence, namely, salt intake, we restricted dietary sodium in 44 families of twin children. In addition to a modest decrease in blood pressure, we found heterogeneous responses in blood pressure indicative of sodium sensitivity and resistance which were normally distributed. Strong parent-offspring resemblances were found in baseline blood pressures which persisted when adjustments were made for age and weight. Further, mother-offspring resemblances were observed in the change in blood pressure with sodium restriction. We conclude that the control of sodium homeostasis is heritable and that the change in blood pressure with sodium restriction is familial as well. These data speak to the interaction between the genetic susceptibility to hypertension and environmental influences which may result in its expression.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01728599
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  • 11
    Electronic Resource
    Electronic Resource
    Experimental toxicology of formaldehyde (1987)
    Springer
    Journal of cancer research and clinical oncology 113 (1987), S. 305-309 
    Details
    ISSN: 1432-1335
    Keywords: Formaldehyde ; Mutagenicity ; Metabolism ; Biochemistry ; Carcinogenicity
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary Formaldehyde is a reactive chemical which undergoes spontaneous reactions with various cellular constituents. Mutagenicity data may be interpreted on the background of this behavior. Mice are better able to reduce the irritating effect of formaldehyde than rats and to reduce their ventilation rate when formaldehyde acts on the respiratory tract. Subacute exposure of rats to concentrations higher than 2 ppm inhibits mucociliary clearance of the nasal epithelium and leads to progressive histological and ultrastructural lesions at this site. The occurrence of squamous cell carcinomas of the nasal epithelium of rats after 2 years inhalation of 14.3 ppm formaldehyde (CIIT study) is probably the result of chronic and recurrent local toxicity; this is supported by species differences in susceptibility to the tissue damaging and carcinogenic effect of formaldehyde (rat, mouse, hamster). Data on formaldehyde-DNA interaction further support the argument that a direct risk extrapolation from the formaldehyde effects in rats to those expected for man is not possible.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00397713
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  • 12
    Electronic Resource
    Electronic Resource
    Myoadenylate deaminase deficiency: absence of correlation with exercise intolerance in 452 muscle biopsies (1987)
    Springer
    Journal of neurology 234 (1987), S. 385-389 
    Details
    ISSN: 1432-1459
    Keywords: Myoadenylate deaminase ; Histochemistry ; Biochemistry ; Neuromuscular diseases ; Exertional myalgia
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary A histochemical assay was routinely performed of myoadenylate deaminase (MAD) in muscle biopsy specimens. MAD was absent in 13 cases, i.e. 2.9% of the specimens. In 10 cases the deficiency was confirmed biochemically. The diagnoses in the 13 patients were: polyneuropathy (n=5), infantile spinal muscular atrophy (n=3), congenital myopathy with type 2 fibre atrophy, facioscapulohumeral myopathy, polymyositis, myotonic dystrophy and hyperornithinaemia with gyrate atrophy of the retina. In contrast, 35 unrelated patients presenting with exercise-related muscle cramps or pains showed normal histochemical MAD activity. The biopsy specimens in all of these patients were essentially normal and in none of them was the diagnosis of a neuromuscular disease made. The results failed to confirm the association of MAD deficiency with aches, cramps and pains or exertional myalgia.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00314082
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  • 13
    Electronic Resource
    Electronic Resource
    Deviation from morphological intermediacy in interstrain hybrids of rainbow trout, Salmo gairdneri (1987)
    Springer
    Environmental biology of fishes 18 (1987), S. 249-256 
    Details
    ISSN: 1573-5133
    Keywords: Developmental rate ; Genetics ; Inheritance ; Meristic ; Salmonidae
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology
    Notes: Synopsis Deviations from morphological intermediacy in six first generation hybrids between three hatchery strains of rainbow trout, raised in a common environment, are reported. Hybrids have higher mean counts of four meristic characters than their maternal parental strain in a significantly greater number of cases (18 out of 24). Furthermore, eight of eleven hybrid indices are not intermediate. These results are discussed in reference to several mechanisms and models proposed to account for observed responses of meristic characters to environmental and genetic influences.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00004878
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  • 14
    Electronic Resource
    Electronic Resource
    The effect of the 4B chromosomes of hexaploid wheat on the growth and regeneration of callus cultures (1987)
    Springer
    Theoretical and applied genetics 74 (1987), S. 439-444 
    Details
    ISSN: 1432-2242
    Keywords: Wheat ; Callus ; Regeneration ; Tissue culture ; Genetics
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology
    Notes: Summary Calli were initiated from immature embryos of nine lines of hexaploid wheat (Triticum aestivum L. em. Thell). These were the euploid lines Chinese Spring and Cappelle-Desprez, a line of Chinese Spring ditelocentric for the long arm of 4B, four substitution lines of Chinese Spring in which chromosome 4B has been replaced by its homologues from different wheat varieties and substituted into Chinese Spring and a substitution line of Besostaya I 4B into Cappelle-Desprez. The calli from these lines were found to differ in their growth rates and morphogenic and regenerative activities. The substitution of different 4B chromosomes into Chinese Spring significantly increased morphogenesis and shoot regeneration from callus. The potential for developing wheat lines with improved culture characteristics is discussed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00289818
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  • 15
    Electronic Resource
    Electronic Resource
    Regulation of NAD metabolism in Salmonella typhimurium: Genetic analysis and cloning of the nadR repressor locus (1987)
    Springer
    Molecular genetics and genomics 208 (1987), S. 279-287 
    Details
    ISSN: 1617-4623
    Keywords: NAD metabolism ; Regulation ; nadR ; Salmonella typhimurium ; Genetics
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology
    Notes: Summary The nadR locus (99 min) controls the transcription of several genes involved with either the biosynthesis (nadAB) or recycling (pncB) of NAD in Salmonella typhimurium. Point mutations in this locus were found to cause defects either in the transport of nicotinamide mononucleotide (PnuA-), the regulation of nadAB (NadR-) or both transport and regulation (PnuA-NadR-). Deletions or insertions into nadR always resulted in the PnuA- NadR- phenotypes. Merodiploids constructed with various combiminations of PnuA-, NadR- or PnuA-NadR- strains indicate a single complementation group. The results suggest the NadR product is a bifunctional regulatory protein. Operon fusions to lacZ (nadR:: Mud1-8) were used to show that nadR is not autoregulated and is transcribed in a clockwise direction. The gene was also cloned and located within a 2 kb EcoR1-BglII fragment.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00330454
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  • 16
    Electronic Resource
    Electronic Resource
    Analysis of the K1 capsule biosynthesis genes of Escherichia coli: Definition of three functional regions for capsule production (1987)
    Springer
    Molecular genetics and genomics 208 (1987), S. 242-246 
    Details
    ISSN: 1617-4623
    Keywords: E. coli ; Genetics ; Polysaccharide biosynthesis ; Secretion
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology
    Notes: Summary Transposon and deletion analysis of the cloned K1 capsule biosynthesis genes of Escherichia coli revealed that approximately 17 kb of DNA, split into three functional regions, is required for capsule production. One block (region 1) is required for translocation of polysaccharide to the cell surface and mutations in this region result in the intracellular appearance of polymer indistinguishable on immunoelectrophoresis to that found on the surface of K1 encapsulated bacteria. This material was released from the cell by osmotic shock indicating that the polysaccharide was probably present in the periplasmic space. Insertions in a second block (region 2) completely abolished polymer production and this second region is believed to encode the enzymes for the biosynthesis and polymerisation of the K1 antigen. Addition of exogenous N-acetylneuraminic acid to one insertion mutant in this region restored its ability to express surface polymer as judged by K1 phage sensitivity. This insertion probably defines genes involved in biosynthesis of N-acetylneuraminic acid. Insertions in a third block (region 3) result in the intracellular appearance of polysaccharide with a very low electrophoretic mobility. The presence of the cloned K1 capsule biosynthesis genes on a multicopy plasmid in an E. coli K-12 strain did not increase the yields of capsular polysaccharide produced compared to the K1+ isolate from which the genes were cloned.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00330449
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  • 17
    Electronic Resource
    Electronic Resource
    Genetic Significance of the relationship between absolute total finger ridge count and its variability (1987)
    Springer
    International journal of anthropology 2 (1987), S. 141-149 
    Details
    ISSN: 1824-3096
    Keywords: Absolute finger ridge count ; Genetics ; Dermatoglyphics ; India ; Major gene
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology
    Notes: Abstract In order to test the hypothesis of a major gene effect on absolute total finger ridge count (ATFRC), the nature of relationship between mean ATFRC and its variability was evaluated in a series of 47 population samples from India. Regression analysis showed that both the standard deviation and the coefficient of variation are significantly related to mean ATFRC, and about 35% of the variation in ATFRC is explained by the dependent variable coefficent of variation. These results support the hypothesis of a major gene effect on the trait ATFRC.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF02442360
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  • 18
    Electronic Resource
    Electronic Resource
    Basis sets for molecular interactions. 1. Construction and tests on (HF)2 and (H2O)2 (1987)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 8 (1987), S. 663-673 
    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: Basis set superposition error (BSSE) remains one of the major difficulties besetting current ab initio calculations of molecular interactions. Despite the widespread notion that lowering of the BSSE to negligible magnitude requires extremely large basis sets, we show that simple modifications of basis sets of only moderate size (e.g., 6-31G**) can accomplish the same end at much reduced computational expense. These modifications include reoptimization of the orbital exponents within the framework of the relevant molecules, plus addition of a single diffuse shell of sp orbitals on nonhydrogen centers. Subsequent addition of a second set of d-functions further lowers the SCF BSSE, bringing it below 0.1 kcal/mol for both (HF)2 and (H2O)2. It is notable that addition of the latter d-functions without prior reoptimization of the valence orbitals produces the opposite effect of an increase in the BSSE. Although the MP2 BSSE is also substantially decreased by the above modifications, it appears difficult to reduce this quantity below about 0.4 kcal/mol.
    Additional Material: 6 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540080512
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  • 19
    Electronic Resource
    Electronic Resource
    Basis sets for molecular interactions. 2. Application to H3N—HF, H3N—HOH, H2O—HF, (NH3)2, and H3CH—OH2 (1987)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 8 (1987), S. 674-682 
    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: Modifications of the standard 6-31G** basis set as recommended in the accompanying paper are found to markedly lower the basis set superposition error (BSSE) in the title complexes, in contrast to enlargement to a triple-ζ scheme or by addition of a diffuse sp shell or a second set of d-functions without prior optimization, all of which lead to BSSE increase. After appropriate correction for correlation and superposition effects, all basis sets (with the exception of the standard 6-31G** and 6-311G** with their very large BSSE) predict the cyclic geometry of NH3 dimer to be more stable than the linear arrangement. Correlation and BSSE can shift the equilibrium intermolecular distance in H3CH-OH2 by up to 0.4 Å. Failure to correct for superposition error leads to a drastic exaggeration of both the SCF and MP2 components of the interaction energy in this complex. Much better estimates are furnished by our recommended basis sets with their smaller superposition errors.
    Additional Material: 8 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540080513
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  • 20
    Electronic Resource
    Electronic Resource
    Two approaches to the calculation of molecular resonance states: Solution of scattering equations and matrix diagonalizationPresented at the Symposium on Computation and Mathematical Chemistry, Saskatoon, Canada, June 1-4, 1986. (1987)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 8 (1987), S. 683-699 
    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: We have analyzed two approaches to reproduce the resonance expansion of the scattering matrix appropriate for the calculation of molecular resonance states. The first is based on the resonance theory of Siegert-Humblet-Rosenfeld (SHR) and the second on the Fano-Feshbach formalism. The direct method of calculating the resonance expansion characteristics, devised on the basis of the SHR theory, makes it possible to obtain the energies and partial widths (detailed decay rate constants) of resonances. The Fano-Feshbach formalism, on the other hand, elucidates the resonance state as a concept and facilitates the interpretation of calculation results. The use of computational methods is illustrated by the study of the decay of a model triatomic system and of gas-phase nucleophilic substitution reactions. Used in the latter case is the division of all degrees of freedom of the reacting system into the adiabatic and dynamic ones along with an algorithm of inclusion of the restricted dynamical treatment in the calculation of reaction rate constants.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540080514
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  • 21
    Electronic Resource
    Electronic Resource
    The inverse problem of isomer enumerationPresented at the Symposium on Computation and Mathematical Chemistry, Saskatoon, Canada, June 1-4, 1986. (1987)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 8 (1987), S. 700-717 
    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 present article addresses the problem of identifying the structure of a parent compound through its chemical fingerprints such as the various numbers of isomeric substitution patterns, along the lines of Kekulé when he arrived at his benzene formula. In a pioneering paper (1929), Lunn and Senior laid out the conceptual framework for the permutation group description of substitution isomerism. It remained, however, for Pólya's celebrated contribution (1937) to initiate the actual mathematical realization of their vision. Pólya supplied the tools for solving the isomer enumeration problem: given a (symmetrical) parent compound, enumerate its spectrum of substitution patterns. The converse problem, though ranked the more interesting one by Lunn & Senior, hardly received any mathematical attention. The present article offers a complete and effective solution.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540080515
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  • 22
    Electronic Resource
    Electronic Resource
    Molecular graphs as topological objects in spacePresented at the Symposium on Computation and Mathematical Chemistry, Saskatoon, Canada, June 1-4, 1986. (1987)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 8 (1987), S. 718-726 
    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: Stereochemistry deals primarily with distinctions based on rigid geometry, e.g., bond angles and lengths. But some chemical species have molecular graphs (such as knots, catenanes, and nonplanar graphs K5 and K3.3) that reside in space in a topologically nontrivial way. For such molecules there is hope of using topological methods to gain chemical information. Viewing a molecular graph as a topological object in space makes it unrealistically flexible; but if one proves that a certain graph is “topologically chiral” or that two graphs are “topological diastereomers,” then one has ruled out interconversion under any physical conditions for which the molecular graph still makes sense. In this paper, we consider several kinds of topological questions one might ask about graphs in space, methology and results available, and specific topological properties of various molecules.
    Additional Material: 12 Ill.
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    URL: http://dx.doi.org/10.1002/jcc.540080516
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    Hartree Fock instabilities of sulfur-nitrogen ring systems: S2N2Presented at the Symposium on Computation and Mathematical Chemistry, Saskatoon, Canada, June 1-4, 1986 (1987)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 8 (1987), S. 727-735 
    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 Hartree-Fock instablities of S2N2 are reported and compared with those of S3N3- and S4N42+. These unsaturated sulfur nitrogen planar rings are π electron rich and although the symmetry adapted HF solutions are singlet stable at the experimental bond lengths they become unstable with only a very modest increase in bond length. The broken symmetry solutions for S2N3, S3N3-, and S4N42+ are of planar C2v type with one of the nitrogens stripped of its π electrons, producing a π hole.
    Additional Material: 13 Ill.
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    URL: http://dx.doi.org/10.1002/jcc.540080517
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    Masthead (1987)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 8 (1987) 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540080601
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    Ab-initioMRD-CI calculations on a C—NO2 decomposition pathway of nitrobenzenePresented at the Symposium on Computation and Mathematical Chemistry, Saskatoon, Canada, June 1-4, 1986. (1987)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 8 (1987), S. 736-743 
    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: To study molecular decomposition pathways it is necessary to use ab initio multireference determinant-configuration interaction or MCSCF (multiconfiguration SCF) calculations. The MRD-CI (multireference double excitation-configuration interaction technique of Buenker and Peyerimhoff) calculations on the decomposition pathway of nitrobenzene were carried out using all of the occupied molecular orbitals in the region of the bond being dissociated, plus all of the virtual orbitals. An effective CI Hamiltonian was used into which were folded the effects of all of the occupied molecular orbitals from which excitations were not allowed. So far we have investigated the lowest 1A1, 3A1, 1A2, 3A2, 1B1, 3B1, 1B2, 3B2 states and are investigating the higher states. Our results show a wealth of structure in the potential energy surfaces for the various electronic states of nitrobenzene as a function of distance. A number of the states are predissociative and change dominant configuration one or more times along these potential energy surfaces.
    Additional Material: 3 Ill.
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    URL: http://dx.doi.org/10.1002/jcc.540080518
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    Hamiltonian dynamics of chemical reactions. Consecutive first-order reactions and reactions possessing one autocatalytic intermediatePresented at the Symposium on Computation and Mathematical Chemistry, Saskatoon, Canada, June 1-4, 1986. (1987)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 8 (1987), S. 744-751 
    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: A recently proposed Hamiltonian approach to phenomenological chemical kinetics [T. Georgian and G.L. Findley, Int. J. Quantum Chem., Quantum Biol. Symp. 10, 331 (1983); T. Georgian, J.M. Halpin, and G.L. Findley, Int. J. Quantum Chem., Quantum Biol. Symp. 11, 347 (1984)] is applied to all consecutive first-order, single-step reactions, and to all reactions possessing one autocatalytic intermediate. The reaction Hamiltonians presented are shown to be consistent with the phenomenological rate equations and the relationship between reaction form and the form of the reaction potential is discussed. In particular, we show: (1) that the interaction between consecutive reactions manifests itself as a coupling term in the reaction potential, a term which may be eliminated via transition to “normal reaction coordinates” for the chemical system; and (2) that coupled sets of autocatalytic reactions give rise to coupling terms in the reaction Hamiltonian which are characteristic of the reaction mechanism.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540080519
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    Column design. 3. Theoretical studies of a chiral stationary phase used in column chromatography (1987)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 8 (1987), S. 753-760 
    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: Conformational features of a chiral stationary phase used in column chromatography are discussed. The syn forms invoked in chiral recognition models are consistent with MNDO and MM2 calculations. It is speculated that the inherent flexibility of the syn form makes these phases effective templates for analyte binding.
    Additional Material: 8 Ill.
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    URL: http://dx.doi.org/10.1002/jcc.540080602
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    Ab initio study of the He(1S)-Li2(X̃, 1∑g+) interaction by the SCF and MP2 methods (1987)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 8 (1987), S. 761-771 
    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: Ab initio electronic structure calculations have been carried out for the He(1S)-Li2 (X̃, 1∑g+) interaction both by the single-configuration SCF and correlated second-order MP2 methods using an extended basis set. From these calculations, an estimate of the isotropic (V0) and first two anisotropic (V2 and V4) terms of the He-Li2 potential surface has been obtained. An assessment of the leading induced-dipole-induced-dipole dispersion energy is presented from the MP2 energies. Where possible, a comparison is made with previous unpublished ab initio calculations by Staemmler and Stahl using the CEPA method.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540080603
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  • 29
    Electronic Resource
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    CNDO Force constants for glucose (1987)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 8 (1987), S. 772-777 
    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: Force constants for both anomers of glucose are evaluated using CNDO/Force method.
    Additional Material: 1 Ill.
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    URL: http://dx.doi.org/10.1002/jcc.540080604
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  • 30
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    Electrostatic interaction of a solute with a continuum. Improved description of the cavity and of the surface cavity bound charge distribution. (1987)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 8 (1987), S. 778-787 
    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: Algorithms for a finer description of cavities in continuous media and for a more efficient selection of sampling points on the cavity surface are described. Applications to the evaluation of solute surface and volume and to the calculation of the solute-solvent electrostatic interaction energy, as well as of the cavitation energy are shown as examples.
    Additional Material: 8 Ill.
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    URL: http://dx.doi.org/10.1002/jcc.540080605
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    A study of basis set effects on structures and electronic structures of phosphine oxide and fluorophosphine oxide (1987)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 8 (1987), S. 788-793 
    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: A variety of basis sets have been used for geometric and electronic structure studies. Electronic effects were measured using integrated spatial electron populations (ISEP). The two largest basis sets used, 6-31G* and DZ+P, give significantly different results. Use of two d-orbital sets (6-31G*[dd]) or decontraction of the 2sp shell on phosphorus has little further effect. d-Orbitals on oxygen are required for consistent electronic structure results, and d-orbitals on fluorine have a small but significant effect. Use of diffuse functions, required for anions, is not recommended with small basis sets on neutral molecules. Large negative charges (≈-1.5) on oxygen are given by all of the larger basis sets by the ISEP procedure and indicate that the PO bond in these compounds is largely semi-polar. The best simple symbolic representation of phosphine oxide is H3P+—0-, rather than H3P=0.
    Additional Material: 2 Ill.
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    URL: http://dx.doi.org/10.1002/jcc.540080606
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    Theoretical studies on the acid hydrolysis of methyl carbamatePart 45 in the series, Determination of Reactivity by MO Theory. (1987)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 8 (1987), S. 794-800 
    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 mechanism of the A2 acid hydrolysis of methyl carbamate was investigated using MNDO method. The reaction was found to proceed in two steps: (1) the rate-determining nucleophilic attack of water on the carbonyl carbon of the N-protonated tautomer involving the tetrahedral TS; and (2) the fast subsequent proton abstraction by the leaving group, NH3, to form products. The mechanism is similar to that involved in the A2 hydrolysis of acetamide. Effects of substituents, R1, R2, and R3 in R1OCONR2R3, on rates can be predicted by the changes in electron densities on alkoxy oxygen and N, in complete agreement with the experimental results. We concluded that there is no need for invoking two different mechanisms for amides and carbamates since a common mechanism can easily accommodate all the experimental results.
    Additional Material: 7 Ill.
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    URL: http://dx.doi.org/10.1002/jcc.540080607
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    Announcement (1987)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 8 (1987), S. 916-916 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540080618
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    Masthead (1987)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 8 (1987) 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540080701
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    Computer enumeration of polyhexes using the compact naming approach (1987)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 8 (1987), S. 906-915 
    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 enumeration of polyhexes can be easily carried out by utilizing a compact name (CN) approach to code chemical structures. The Fortran program performing generation of benzenoid hydrocarbons with 1-10 rings is presented. The computed structures are divided into various classes according to their cata- or peri- as well and non- or radicaloid character. Use of the additive nodal increments (ANI) approach leads to algorithm producing representative samples of the polyhexes' sets which can be applicable in testing of various topological formulae.
    Additional Material: 6 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540080617
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    An efficient newton-like method for molecular mechanics energy minimization of large molecules (1987)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 8 (1987), S. 1016-1024 
    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: Techniques from numerical analysis and crystallographic refinement have been combined to produce a variant of the Truncated Newton nonlinear optimization procedure. The new algorithm shows particular promise for potential energy minimization of large molecular systems. Usual implementations of Newton's method require storage space proportional to the number of atoms squared (i.e., O(N2)) and computer time of O(N3). Our suggested implementation of the Truncated Newton technique requires storage of less than O(N1.5) and CPU time of less than O(N2) for structures containing several hundred to a few thousand atoms. The algorithm exhibits quadratic convergence near the minimum and is also very tolerant of poor initial structures. A comparison with existing optimization procedures is detailed for cyclohexane, arachidonic acid, and the small protein crambin. In particular, a structure for crambin (662 atoms) has been refined to an RMS gradient of 3.6 × 10-6 kcal/mol/Å per atom on the MM2 potential energy surface. Several suggestions are made which may lead to further improvement of the new method.
    Additional Material: 5 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540080710
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    Systematic drug receptor mapping: A new approach to the analysis of conformational energy calculations of flexible molecules with application to dopaminergic and adrenergic agonists (1987)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 8 (1987), S. 1075-1083 
    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 computer program PRODIS is used to find low energy conformations of flexible molecules by searching the potential energy surface(s) of one or more torsion angles via rigid rotation. The n-dimensional grid of energy versus torsion angles is then converted to a Boltzman probability distribution, with the probability being represented not as a function of torsion angle, but rather a distance between two atoms. These atoms are chosen by comparison with a known, active analogue in which certain atoms have previously been determined as requirements for drug activity. PRODIS produces a list of low energy conformations, their corresponding interatomic distances and the Boltzman probability for each distance ±0.125, as well as the total probability for each conformation. The user also specifies a target interatomic distance and range (usually derived from a more rigid analogue) for which PRODIS lists all conformations and their Boltzman probability that meet this distance.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540080802
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    Sterility (ste) genes of Schizosaccharomyces pombe (1987)
    New York, NY [u.a.] : Wiley-Blackwell
    Yeast 3 (1987), S. 5-9 
    Details
    ISSN: 0749-503X
    Keywords: Schizosaccharomyces pombe ; sterile mutants ; ste genes ; protoplast fusion ; Life and Medical Sciences ; Genetics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology
    Notes: In previous experiments of Girgsdies (1982), eight sterile (ste) mutants of Schizosaccharomyces pombe did not sporulate when fused with h+ or h- protoplasts. We succeeded in achieving sporulation with these mutants. Two hitherto unknown ste genes, ste7 and ste8, were found.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/yea.320030103
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    Cell division age dependency of meiosis in an apomictic variant of Saccharomyces cerevisiae (1987)
    New York, NY [u.a.] : Wiley-Blackwell
    Yeast 3 (1987), S. 1-4 
    Details
    ISSN: 0749-503X
    Keywords: Cell cycle ; sporulation ; meiosis ; nuclear division ; Life and Medical Sciences ; Genetics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology
    Notes: The cell division age dependency of sporulation was investigated in a diploid strain of Saccharomyces cerevisiae (19el) which undergoes a single equational nuclear division during sporulation with consequent formation of asci containing two uninucleate diploid spores (apomictic dyads). Under modified nutritional conditions which partially restore meiosis and hence normal tetrad formation, newly formed (age 0) daughter cells were observed to be capable of formation of apomictic dyads but not of meiotic tetrads. Even under conditions in which only apomictic dyads developed, approximately 20% of the asci resulted from differentiation of newborn ‘inexperienced’ cells. Thus, the data indicated production of at least one bud to be a prerequisite for meiosis but not for apomixis; however, occurrence of at least one complete mitotic cell division cycle was evidently insufficient for the morphogenetic switch from diploid to haploid spore formation, since older cells bearing several bud scars often underwent apomictic dyad development, and some produced no spores.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/yea.320030102
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  • 40
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    Identification of polypeptides of the carbon metabolism machinery on the two-dimensional protein map of Saccharomyces cerevisiae. Location of 23 additional polypeptides (1987)
    New York, NY [u.a.] : Wiley-Blackwell
    Yeast 3 (1987), S. 11-21 
    Details
    ISSN: 0749-503X
    Keywords: Yeast protein map ; carbon metabolism machinery ; Life and Medical Sciences ; Genetics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology
    Notes: Using a modification of the basic two-dimensional polyacrylamide gel electrophoresis technique, we have undertaken a systematic identification of the polypeptides of the protein map of Saccharomyces cerevisiae corresponding to components of the carbon metabolism machinery. To the previous location of nine glycolytic enzyme polypeptides on the yeast protein map we add the location of 23 polypeptides. Ten of them were identified as corresponding to cytoplasmic enzymes of the carbon metabolism machinery and 13 were characterized as mitochondrial proteins. The criteria used to establish the identification of these polypeptides spots include migration with purified proteins, immunodetection, overproduction by plasmid-carrying strains and physiological behaviour.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/yea.320030104
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  • 41
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    Masthead (1987)
    New York, NY [u.a.] : Wiley-Blackwell
    Yeast 3 (1987) 
    Details
    ISSN: 0749-503X
    Keywords: Life and Medical Sciences ; Genetics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/yea.320030401
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  • 42
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    Effects of yeast suspension density on the accumulation ratio of transported solutes (1987)
    New York, NY [u.a.] : Wiley-Blackwell
    Yeast 3 (1987), S. 263-270 
    Details
    ISSN: 0749-503X
    Keywords: Lodderomyces elongisporus ; Rhodotorula gracilis ; Saccharomyces cerevisiae ; accumulation ratio ; membrane transport ; suspension density ; Life and Medical Sciences ; Genetics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology
    Notes: The previously described effect of cell suspension density on metabolic and transport phenomena in yeast, apparently caused by inhibition by dissolved carbon dioxide, is also observed with the accumulation ratio of both sugars and amino acids where not only a kinetic but also an energetic factor comes into play. Unlike all previously measured metabolic and transport parameters, the dependence of the accumulation ratio on suspension density is not monotonic but shows a pronounced maximum in the range of 4-8 mg dry wt/ml, depending on yeast species and on cultivation conditions. In Rhodotorula gracilis and in Lodderomyces elongisporus it is not due to CO2 but is semiquantitatively related to the proton-motive force across the plasma membrane as well as to the intracellular ATP content. It is observed both in oxygen and in argon, over a wide range of pH values and of temperatures, but it is suppressed by metabolic inhibitors. It is expressed only in a range of transported solute concentrations between about 0·1 and 10 mM.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/yea.320030407
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    Biochemical estimation of hepatitis B surface antigen in recombinant yeast (1987)
    New York, NY [u.a.] : Wiley-Blackwell
    Yeast 3 (1987), S. 43-49 
    Details
    ISSN: 0749-503X
    Keywords: Heterologous gene expression ; Hepatitis B ; protein estimation ; Life and Medical Sciences ; Genetics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology
    Notes: Purified recombinant hepatitis B surface antigen separated on polyacrylamide gels in the presence of sodium dodecyl sulphate has a very low staining index with Coomassie blue relative to a number of standard proteins. In contrast the protein stains better than average with silver nitrate. This property has been used to develop a semi-quantitative method of estimation of recombinant surface antigen in extracts of Saccharomyces cerevisiae producing this protein. The method can be used to follow purification protocols. It is quick, simple and since it measures the surface antigen biochemically, is independent of the aggregation state or conformation of the protein, a factor which can affect enzyme-linked immunoassays which rely on antigen-antibody interactions.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/yea.320030107
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  • 44
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    PHO5 Upstream sequences confer phosphate control on the constitutive PHO3 gene (1987)
    New York, NY [u.a.] : Wiley-Blackwell
    Yeast 3 (1987), S. 33-42 
    Details
    ISSN: 0749-503X
    Keywords: Yeast ; acid phosphatase ; gene regulation ; upstream activating sequences ; Life and Medical Sciences ; Genetics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology
    Notes: To identify the sequences involved in the regulation of the yeast acid phosphatase gene (PHO5) we constructed a series of hybrid promoters. Increasing lengths of 5′-flanking sequences of the PHO5 gene were placed in front of the TATA-box of constitutively expressed acid phosphatase gene (PHO3).The PHO5/PHO3 promoter constructions were used to replace the entire PHO5, PHO3 gene cluster on chromosome II. Depending on the length of PHO5 5′-flanking sequences present the PHO3 gene driven by the hybrid promoter could now be derepressed in response to inorganic phosphate (low Pi) exactly as the PHO5 wild type gene. A critical regulatory element was located between position -402 to -351 (upstream from ATG) and sequences further downstream (from -351 to -300) could increase transcriptional activation. The transcription levels of PHO3 were determined by northern blot analysis, under repressed (high Pi) and derepressed (low Pi) conditions which was paralleled by an increase in extra-cellular acid phosphatase activity. Fully regulated promoter hybrids showed a 40-fold induction of mRNA levels, comparable to wild type PHO5 promoter. S1-nuclease protection experiments revealed that the PHO5 5′-flanking sequences, placed in front of PHO3, did not change the PHO3 transcription initiation site/s.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/yea.320030106
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  • 45
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    Masthead (1987)
    New York, NY [u.a.] : Wiley-Blackwell
    Yeast 3 (1987) 
    Details
    ISSN: 0749-503X
    Keywords: Life and Medical Sciences ; Genetics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/yea.320030301
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  • 46
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    Nucleotide phosphotransferase, nucleotide kinase and inorganic pyrophosphatase activities of killer virions of yeast (1987)
    New York, NY [u.a.] : Wiley-Blackwell
    Yeast 3 (1987), S. 117-129 
    Details
    ISSN: 0749-503X
    Keywords: Killer ; virus-like particles ; nucleotides ; pyrophosphatase ; RNA polymerase ; Life and Medical Sciences ; Genetics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology
    Notes: The intracellular killer virions of yeast co-purify with an RNA polymerase activity which catalyzes the synthesis of fulllength transcripts of the two viral genomic double-stranded RNA segments. This polymerase utilizes ribonucleoside diphosphates or triphosphates as substrates. The virions have other associated nucleotide-metabolizing enzyme activities, including nucleoside diphosphate kinase, adenosine monophosphate kinase, and nucleoside triphosphate phosphotransferase, an activity which catalyzes the exchange of gamma-phosphate from any ribonucleoside triphosphate with any ribonucleoside or deoxyribonucleoside triphosphate. The purified virions also contain an inorganic pyrophosphatase activity. These enzymes may allow the virus to utilize nucleotide pools distinct from those utilized in host cell transcription.
    Additional Material: 4 Ill.
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    URL: http://dx.doi.org/10.1002/yea.320030208
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    Specificity of DNA uptake during whole cell transformation of S. cerevisiae (1987)
    New York, NY [u.a.] : Wiley-Blackwell
    Yeast 3 (1987), S. 131-137 
    Details
    ISSN: 0749-503X
    Keywords: Transformation ; Saccharomyces ; plasmid ; DNA uptake ; Life and Medical Sciences ; Genetics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology
    Notes: We have studied the mechanism of DNA transformation of whole yeast cells in Saccharomyces cerevisiae with particular emphasis on the role of the cell wall complex in DNA uptake. Two new aspects of the process have been investigated in order to evaluated its specificity. Such aspects are: (i) effect of monovalent vs. divalent cations during incubation with the transforming DNA and (ii) timing of DNA adsorption and uptake. We found that the specificity for cation requirement is a strain-dependent characteristic influenced by the presence of transforming DNA in the cell suspension. This finding is supported by reports from several laboratories that some yeast strains show mutually exclusive transformability with monovalent vs. divalent cations. While irreversible adsorption of plasmid DNA molecules is induced by both heat shock and polyethylene-glycol(PEG), DNA uptake seems to occur only after the removal of PEG. In the course of this study we have developed a new, alternative method of whole cell DNA transformation with CaCl2 able to transform strains that do not respond to other methods.
    Additional Material: 3 Ill.
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    URL: http://dx.doi.org/10.1002/yea.320030209
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    Yeast telomeres: The end of the chromosome story? (1987)
    New York, NY [u.a.] : Wiley-Blackwell
    Yeast 3 (1987), S. 139-148 
    Details
    ISSN: 0749-503X
    Keywords: Life and Medical Sciences ; Genetics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology
    Additional Material: 2 Ill.
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    URL: http://dx.doi.org/10.1002/yea.320030302
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    Yeast centromeres (1987)
    New York, NY [u.a.] : Wiley-Blackwell
    Yeast 3 (1987), S. 187-200 
    Details
    ISSN: 0749-503X
    Keywords: Life and Medical Sciences ; Genetics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology
    Additional Material: 2 Ill.
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    URL: http://dx.doi.org/10.1002/yea.320030306
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    Protein phosphorylation in yeast mitochondria: cAMP-Dependence, submitochondrial localization and substrates of mitochondrial protein kinases (1987)
    New York, NY [u.a.] : Wiley-Blackwell
    Yeast 3 (1987), S. 161-174 
    Details
    ISSN: 0749-503X
    Keywords: Saccharomyces cerevisiae ; mitochondria ; cAMP-dependent protein kinase ; submitochondrial localization ; topology ; Life and Medical Sciences ; Genetics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology
    Notes: We describe the identification and submitochondrial localization of four protein kinases and of their target proteins in derepressed yeast mitochondria. The activity of one of the kinases depends on the presence of cyclic AMP (cAMP). It is soluble and localized in the mitochondrial intermembrane space. Its natural target is a polypeptide of 40 kDa molecular mass, which is bound to the inner membrane. Besides this natural target this kinase phosphorylates acidic heterologous proteins, like casein, with high efficiency. The other protein kinases identified so far are cAMP-independent. At least one is localized in the matrix having its natural substrates (49 and 24 kDa) in the same compartment. Two others are firmly bound to the inner membrane phosphorylating target proteins in the inner membrane (52·5 kDa) and in the intermembrane space (17·5 kDa), respectively.
    Additional Material: 6 Ill.
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    URL: http://dx.doi.org/10.1002/yea.320030304
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    Overexpression of the RAD2 gene of S. cerevisiae: Identification and preliminary characterization of Rad2 protein (1987)
    New York, NY [u.a.] : Wiley-Blackwell
    Yeast 3 (1987), S. 149-160 
    Details
    ISSN: 0749-503X
    Keywords: DNA repair ; RAD2 ; Saccharomyces ; gene expression ; Life and Medical Sciences ; Genetics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology
    Notes: The cloned RAD2 gene of S. cerevisiae was tailored into regulatable expression vectors for overexpression of Rad2 protein in E. coli and in yeast. In E. coli both Rad2/β-galactosidase fusion protein and native Rad2 protein are insoluble, but are extractable with 1% Sarkosyl. In yeast some of the overexpressed native Rad2 protein is also insoluble; however, soluble protein is readily detected by immunoblotting with Rad2-specific antibodies. All forms of the protein detected in transformed or untransformed yeast cells and the insoluble species in E. coli migrate in denaturing polyacrylamide gels with an apparent molecular weight considerably larger than the size predicted from the sequence of the RAD2 coding region. This property is not the result of post-translational glycosylation detectable by binding of concanavalin A, or of phosphorylation of the protein. Overexpression of the RAD2 gene is toxic to yeast. Transformed yeast cells grow much more slowly than untransformed controls and when yeast transformants are serially propagated cultures show considerable colony heterogeneity and concomitant selection for rapidly growing variants which express less Rad2 protein. Antisera raised against Rad2/β-galactosidase fusion protein expressed in E. coli do not cross-react with Rad1, Rad3 or Rad10 protein in crude extracts of yeast, nor with purified E. coli UvrA, UvrB or UvrC proteins.
    Additional Material: 8 Ill.
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    URL: http://dx.doi.org/10.1002/yea.320030303
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    Expression of two Trichoderma reesei endoglucanases in the yeast Saccharomyces cerevisiae (1987)
    New York, NY [u.a.] : Wiley-Blackwell
    Yeast 3 (1987), S. 175-185 
    Details
    ISSN: 0749-503X
    Keywords: Cellulases ; Endoglucanases ; Trichoderma reesei ; Saccharomyces cerevisiae ; Cellulolytic yeast ; secretion ; Life and Medical Sciences ; Genetics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology
    Notes: The cDNA copies of the two endo-β-1,4-glucanase genes, egl1 and egl3, from the filamentous fungus Trichoderma reesei were expressed in yeast Saccharomyces cerevisiae under the control of the yeast phosphoglycerate kinase gene promoter. Active EGI and EGIII enzyme was produced and secreted by yeast into the growth medium. The recombinant EGI enzyme was larger and more heterogeneous in size than the native enzyme secreted by Trichoderma, due to differences in the extent of N-glycosylation between these two organisms. The morphology of the yeast cells producing EGI or EGIII was clearly different from control strain.
    Additional Material: 6 Ill.
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    URL: http://dx.doi.org/10.1002/yea.320030305
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    Nutrient transport in Candida albicans, a pathogenic yeast (1987)
    New York, NY [u.a.] : Wiley-Blackwell
    Yeast 3 (1987), S. 209-221 
    Details
    ISSN: 0749-503X
    Keywords: Life and Medical Sciences ; Genetics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology
    Additional Material: 2 Tab.
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    URL: http://dx.doi.org/10.1002/yea.320030402
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    The Thirteenth International Conference on yeast genetics and molecular biology, Banff, Alberta, Canada, 31 August-5 September 1986. Abstract. Use of OFAGE and FIGE to karyotype various yeasts (1987)
    New York, NY [u.a.] : Wiley-Blackwell
    Yeast 3 (1987), S. 207-207 
    Details
    ISSN: 0749-503X
    Keywords: Life and Medical Sciences ; Genetics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/yea.320030308
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    Multiplicity of mechanisms of carbon catabolite repression involved in the synthesis of alcohol oxidase in the methylotrophic yeast Pichia pinus (1987)
    New York, NY [u.a.] : Wiley-Blackwell
    Yeast 3 (1987), S. 233-241 
    Details
    ISSN: 0749-503X
    Keywords: Pichia pinus ; alcohol oxidase ; catabolite repression ; metabolic regulation ; methanol ; Life and Medical Sciences ; Genetics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology
    Notes: The effect of various carbon compounds on the synthesis of alcohol oxidase in a medium with methanol was studied in the wild type strain of Pichia pinus as well as in gcr1 and ecr1 mutants defective in glucose and ethanol repression of methanol metabolic enzymes, respectively. Compounds repressing the synthesis of alcohol oxidase in the wild type strain were divided into four groups. Repression of alcohol oxidase by compounds of the first group (glucose, fructose, mannose, galactose, L-sorbose and xylose) was impaired only in the gcr1 mutant and that by compounds of the second group (ethanol, acetate, 2-oxoglutarate and erythritol) only in the ecr1 mutant. Repression by compounds of the third group (malate, dihydroxyacetone) was not impaired in both these regulatory mutants and that by compounds of the fourth group (succinate, fumarate, L-arabinose, sorbitol, salicin, xylitol and cellobiose) was partially reduced in both gcr1 and ecr1 strains.Mutation gcr1 causes a significant decrease in phosphofructokinase activity. It also led to a six- to seven-fold increase in intracellular pools of glucose-6-phosphate and fructose-6-phosphate and to a two-fold decrase in the intracellular pool of fructose-1,6-bisphosphate. In ecr1 strains, a decrese in 2-oxoglutarate dehydrogenase activity accompanied by an increae in activities of NAD- and NADP-dependent isocitrate dehydrogenases and NAD- and NADP-dependent glutamate dehydrogenases was demonstrated. The intracellular pool of 2-oxoglutarate was increased 2·5-fold in ecr1 strains. Genes GCR1 and ECR1 are not linked.The mechanisms of catabolite repression of alcohol oxidase in methylotrophic yeasts are discussed.
    Additional Material: 4 Tab.
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    URL: http://dx.doi.org/10.1002/yea.320030404
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    Masthead (1987)
    New York, NY [u.a.] : Wiley-Blackwell
    Yeast 3 (1987) 
    Details
    ISSN: 0749-503X
    Keywords: Life and Medical Sciences ; Genetics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/yea.320030101
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    Effects of weak acids and external pH on the intracellular pH of Zygosaccharomyces bailii, and its implications in weak-acid resistance (1987)
    New York, NY [u.a.] : Wiley-Blackwell
    Yeast 3 (1987), S. 23-32 
    Details
    ISSN: 0749-503X
    Keywords: Zygosaccharomyces ; weak-acid resistance ; intracellular pH ; yeast ; Life and Medical Sciences ; Genetics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology
    Notes: Weak acids and hydrogen ions in different concentration combinations affect the intracellular pH value (pHi) of Zygosaccharomyces bailii. The lowest pHi value measured was not at the most extreme, but at intermediate conditions of inhibition. Proton and organic-acid ejection, on a cell volume basis, is greater in cells grown under inhibitory conditions and is stimulated by weak acids, whilst in cells not grown under inhibitory conditions acid efflux is lower and is depressed by weak acids; this may be important in the maintenance of tolerable pHi values in the presence of weak acids. The concentration of benzoic acid measured internally is identical to the value expected from its pK, external pH and pHi. Addition of fructose to starved cells causes both a decreased pHi and a concomitant efflux of previously loaded benzoic acid, quantitatively in accord with the shift in equilibrium of the freely permeable undissociated acid. There is no evidence that weak acids are actively extruded. Protoplast volume also varies with hydrogen-ion and weak-acid concentration and this too may play a role in intracellular pH maintenace.
    Additional Material: 3 Ill.
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    URL: http://dx.doi.org/10.1002/yea.320030105
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    Announcements (1987)
    New York, NY [u.a.] : Wiley-Blackwell
    Yeast 3 (1987), S. 62-62 
    Details
    ISSN: 0749-503X
    Keywords: Life and Medical Sciences ; Genetics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/yea.320030110
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    Molecular cloning of chromosome I DNA from Saccharomyces cerevisiae: Isolation of the MAK16 gene and analysis of an adjacent gene essential for growth at low temperatures (1987)
    New York, NY [u.a.] : Wiley-Blackwell
    Yeast 3 (1987), S. 51-57 
    Details
    ISSN: 0749-503X
    Keywords: Genome organization ; Saccharomyces cerevisiae ; chromosome I ; Life and Medical Sciences ; Genetics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology
    Notes: MAK16 is an essential gene on chromosome I defined by the thermosensitive lethal mak16-1 mutation. MAK16 is also necessary for M double-stranded RNA replication at the permissive temperature for cell growth. As part of an effort to clone all the DNA from chromosome I, plasmids that complemented both the temperature-sensitive growth defect, and the M1 replication defects of mak16-1 strains were isolated from a plasmid YCp50: Saccharomyces cerevisiae recombinant DNA library. The two plasmids analysed contained overlapping inserts that hybridized proportionally to strains carrying different dosages of chromosome I. Furthermore, integration of a fragment of one of these clones occurred at a site linked to ade1, confirming that this clone was derived from the appropriate region of chromosome I. An open reading frame adjacent to MAK16 potentially coding for a 468 amino acid protein was defined by sequence analysis. 185 amino acids of this open reading frame were replaced with a 1·2 kb fragment carrying the S. cerevisiae URA3 gene by a one-step gene disruption. The resulting strains grew at a rate indistinguishable from the wild type at 20°C, 30°C, or 37°C, but could not grow at 8°C. The deleted region is thus essential only at 8°C, and we name this gene LTE1 (low temperature essential).
    Additional Material: 4 Ill.
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    URL: http://dx.doi.org/10.1002/yea.320030108
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    Analysis of DNA double strand breakage and repair using orthogonal field alternation gel electrophoresis (1987)
    New York, NY [u.a.] : Wiley-Blackwell
    Yeast 3 (1987), S. 71-76 
    Details
    ISSN: 0749-503X
    Keywords: OFAGE ; X-ray damage ; DNA repair ; Saccharomyces cerevisiae ; Life and Medical Sciences ; Genetics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology
    Notes: Orthogonal field alternation gel electrophoresis (OFAGE) allows separation of DNA molecules in the size range of 200 kb to 3000 kb. These sizes encompass the chromosome sizes of the genome of Saccharomyces cerevisiae. Using this technique, we have found that yeast cells exposed to X-rays generate a smear of DNA fragments corresponding to the products of random, independent double strand breaks, and that the bands corresponding to unbroken chromosomes decrease in intensity in direct proportion to chromosome size. If exposed wild type cells are permitted time to repair (5 h at 30°C on YEPD), the fragments partially disappear and the chromosome bands reappear, although at less than normal intensity. In certain radiation-sensitive mutants (rad51, rad52 and rad54), the fragment smear appears following X-ray exposure but no repair of broken chromosomes occurs. In fact, loss of the fragments occurs; this could appear as partial repair using other procedures.
    Additional Material: 4 Ill.
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    URL: http://dx.doi.org/10.1002/yea.320030203
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    Proliferation of microbodies in Saccharomyces cerevisiae (1987)
    New York, NY [u.a.] : Wiley-Blackwell
    Yeast 3 (1987), S. 77-84 
    Details
    ISSN: 0749-503X
    Keywords: Microbodies ; Saccharomyces cerevisiae ; oleic acid ; β-oxidation ; catalase ; Life and Medical Sciences ; Genetics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology
    Notes: The development of microbodies in the yeast Saccharomyces cerevisiae was studied in response to different conditions of growth. Various strains of S. cerevisiae were investigated, using cells from the exponential growth phase on glucose as an inocullum in all transfer experiments. Electron microscopy, including serial sectioning, revealed that these cells generally contained one to four small microbodies which were localized in the vicinity of the cell wall and characterized by the presence of catalase. Transfer of these glucose-grown cells into media supplemented with various compounds known to induce microbody proliferation in other yeasts - i.e. uric acid, alkylated amines, amino acids, C2-compounds such as ethanol or acetate, in the presence or absence of compounds that induce oxygen radical formation - did not result in a significant change in the number of microbody profiles observed. Marked microbody proliferation was, however, observed after a shift of cells into media containing oleic acid and was associated with the induction of activities of β-oxidation enzymes. In addition, catalase and isocitrate lyase were present in enhanced levels. Kinetic experiments suggested that these microbodies developed from those originally present in the inoculum cells. In thin sections up to 14 microbody profiles were occasionally observed, often present in small clusters. Their ultimate volume fraction amounted to 8-10% of the cytoplasmic volume.
    Additional Material: 8 Ill.
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    URL: http://dx.doi.org/10.1002/yea.320030204
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    Cyclic AMP controls the switch between division cycle and resting state programs in response to ammonium availability in Saccharomyces cerevisiae (1987)
    New York, NY [u.a.] : Wiley-Blackwell
    Yeast 3 (1987), S. 85-93 
    Details
    ISSN: 0749-503X
    Keywords: Cyclic AMP ; nitrogen limitation ; resting state ; cell cycle ; Life and Medical Sciences ; Genetics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology
    Notes: We have identified a mutation called rcal (for rescue by cAMP) which allows adenylate cyclase-deficient mutants to divide in the presence of cAMP. We took advantage of this rcal mutation to study the effect of externally added cAMP on the onset of the resting state when cells are starved for ammonium. We measured the resistance of the cells to zymolyase treatment as a parameter of the resting state. We observed that the onset of the resting state is reversibly blocked by cAMP. This inhibitory effect of cAMP is discussed together with the cAMP control of the start. This leads us to propose a model in which the cAMP level, controlled by the availability of nutrients, should trigger the choice between the entry of the cell into the resting state and the initiation of a new division cycle.
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    URL: http://dx.doi.org/10.1002/yea.320030205
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    Tryptophan accumulation in Saccharomyces cerevisiae under the influence of an artificial yeast TRP gene cluster (1987)
    New York, NY [u.a.] : Wiley-Blackwell
    Yeast 3 (1987), S. 95-105 
    Details
    ISSN: 0749-503X
    Keywords: Saccharomyces cerevisiae ; tryptophan accumulation ; genetic engineering ; Life and Medical Sciences ; Genetics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology
    Notes: Plasmid pME559, carrying all five yeast TRP genes, was constructed. This plasmid is a yeast/Escherichia coli shuttle vector based on pBR322 and 2 μm-DNA sequences derived from plasmid pJDB207. We studied in yeast (i) the stability of the plasmid under selective and non-selective conditions, (ii) expression of all five TRP genes and (iii) tryptophan accumulation in yeast transformants. These studies were conducted in comparison with an earlier construction, pME554, which differs from plasmid pME559 in the expression of the TRP1 gene and which carries the TRP2 wild type instead of the TRP2fbr mutant allele. For stable maintenance of the plasmids in yeast a selection was necessary. Plasmid pME559 displayed normal expression of all TRP genes, and enzyme levels on average 23-fold higher than in the wild type strain were found. In comparison, the maximal tryptophan flux observed in such a plasmid-carrying strain was about ten-fold higher than the maximal flux capacity in the wild type strain.
    Additional Material: 5 Ill.
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    URL: http://dx.doi.org/10.1002/yea.320030206
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    Analysis of DNA sequences homologous with the ARS core consensus in Saccharomyces cerevisiae (1987)
    New York, NY [u.a.] : Wiley-Blackwell
    Yeast 3 (1987), S. 107-115 
    Details
    ISSN: 0749-503X
    Keywords: DNA replication ; ARS elements ; histone genes ; Saccharomyces cerevisiae ; Life and Medical Sciences ; Genetics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology
    Notes: We have previously identified an autonomously replicating segment (ARS) near the 3′ end of the histone H4 gene at the copy-I H3-H4 locus. We have now searched for additional autonomously replicating segments and sequences homologous with the ARS core consensus sequence near the copy-II histone H4 gene and both of the histone H3 genes. No new ARS elements were identified by functional cloning assays. However, several matches to the ARS core consensus element were found within the DNA sequencs of the copy-I and copy-II genes. An exact match to the ARS core consensus was identified in the region downstream from the copy-I histone H3 gene and a set of sequences with weak homology was also locatd within the copy-II region. However, restriction fragments including these sequences did not demonstrate ARS activity on a plasmid in transformed cells.
    Additional Material: 3 Ill.
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    URL: http://dx.doi.org/10.1002/yea.320030207
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    Yeast flocculation: Kinetics and collision theory (1987)
    New York, NY [u.a.] : Wiley-Blackwell
    Yeast 3 (1987), S. 201-206 
    Details
    ISSN: 0749-503X
    Keywords: Flocculation ; yeast ; shaking ; activation-energy ; surface-charge ; Life and Medical Sciences ; Genetics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology
    Notes: Flocculent yeast cells have an absolute requirement for mechanical energy input in order for flocculation to occur. Flocculation is arrested by cessation of energy input. The initial rate of flocculation increases as the square of the cell concentration. There is a minimum shaking speed to initiate flocculation and thereafter the initial rate of flocculation increases exponentially with the shaking speed. The minimum shaking speed for flocculation to occur increases with pH value. Activation energy for flocculation, derived from Arrhenius-like plots, varies with pH value. We propose that activation energy is required to overcome mutual repulsion between charged yeast cells and allow flocculent bonds to be formed.
    Additional Material: 6 Ill.
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    URL: http://dx.doi.org/10.1002/yea.320030307
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    Ovarian teratocarcinomas in LT/Sv mice carrying t-mutations (1987)
    Chichester [u.a.] : Wiley-Blackwell
    Developmental Genetics 8 (1987), S. 1-9 
    Details
    ISSN: 0192-253X
    Keywords: T/t-complex ; LT mice ; parthenogenesis ; recombination ; gene-mapping ; primitive streak ; Life and Medical Sciences ; Genetics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology
    Notes: Ovarian teratomas that result from parthenogenetic activation of oocytes provide a double tool for developmental geneties. First, they provide a way of measuring recombination between a gene and its centromere. Second, in the absence of crossing over there is the potential of producing tumors that are homozygous for genes that would be lethal in the course of in utero embryonic development. We have applied both aspects to several t- haplotypes containing different early acting t-lethal genes. In a study of 26 tumors, genotyped by Southern blot analysis of the major histocompatibility complex (MHC), we measured the distance between the centromere and the start of the t-complex as 5.6 ± 2.3 cM. We found a marked deficiency of t-homozygous genotypes among the tumors we studied, although T/T genotypes formed teratomas at levels comparable to controls. None of the lethal t-haplotypes we studied permit homozygous embryos to develop to the primitive streak stage, while T/T embryos do develop essentially normally through that stage. Thus, although the total number of tumors observed from t-bearing mice was small, the great difference in the incidence of t/t tumors versus the incidence of T/T tumors suggests strongly that the parthenogeretic embryos that convert to teratocarcinomas must first pass through some of the stages of normal early development, including the formation of three germ layers and the primitive streak.
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    URL: http://dx.doi.org/10.1002/dvg.1020080102
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    Influence of mouse trisomy 16 on expression of specific genes (1987)
    Chichester [u.a.] : Wiley-Blackwell
    Developmental Genetics 8 (1987), S. 35-43 
    Details
    ISSN: 0192-253X
    Keywords: development ; isozymes ; murine trisomy ; Life and Medical Sciences ; Genetics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology
    Notes: We examined developmental changes in the relative activities of three different isozyme systems: aldolase, enolase and phosphoglycerate mutase, in tissues of fetal mice with trisomy 16 and of fetal euploid littermates. We wanted to determine whether morphological abnormalities such as reduced weight and size, which are generally observed in murine trisomy, are reflected at the molecular level. Following electrophoretic separation and subsequent measurement of relative activities of enolase isozymes in brain and phospho-glycerate mutase isozymes in heart, we found no significant differences between trisomy 16 fetuses and their euploid littermates. Synthesis of liver-specific aldolase was, however, delayed in trisomy 16 fetuses.
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    URL: http://dx.doi.org/10.1002/dvg.1020080106
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    Induction of gastrulation in the chick embryo (1987)
    Chichester [u.a.] : Wiley-Blackwell
    Developmental Genetics 8 (1987), S. 83-89 
    Details
    ISSN: 0192-253X
    Keywords: chick blastula ; hypoblast-epiblast interaction ; transcriptional control ; α-amanitin ; Life and Medical Sciences ; Genetics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology
    Notes: Interaction between the epiblast and the primary hypoblast in chick blastula results in induction of the primitive streak (PS) in the epiblast. Alpha-amanitin, a specific inhibitor of poly A-containing RNA synthesis, inhibits formation of the definitive PS. This inhibition is associated with qualitative changes in the pattern of protein synthesis in the hypoblast but not in the epiblast. The protein pattern of the component areas of the epiblast shows increase in some polypeptides after treatment with α-amanitin. By contrast, α-amanitin resulted in a decrease in synthesis of several polypeptides, which are either undetectable or weakly present in the hypoblast. The α-amanitin-sensitive translational products of the embryonic genome that are observed in the hypoblast may have specific functions in the control of PS induction and stabilization.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/dvg.1020080204
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    Testes of XX ↔ XY chimeric mice develop from fetal ovotestes (1987)
    Chichester [u.a.] : Wiley-Blackwell
    Developmental Genetics 8 (1987), S. 207-218 
    Details
    ISSN: 0192-253X
    Keywords: chimeras ; ovotestes ; sex differentiation ; sex mosaics ; hermaphrodites ; Life and Medical Sciences ; Genetics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology
    Notes: The majority of XX ↔ XY chimeric mice develop into fertile males. The sexual differentiation of the gonads in these animals has been examined on days 12-14 postcoitum to determine if their development parallels that of normal testes. It was found that 50% of chimeric fetuses, the proportion predicted to be XX ↔ XY, had neither normal testes nor ovaries. Instead, ovotestes were present, with varying proportions of presumptive ovarian and testicular tissue. On day 12 the ovotestes were organized with testicular tissue in the central region and ovarian tissue at the craniad and/or caudad poles. In the more advanced fetuses there was evidence of regression of the ovarian portion, which would account for the testes found in adults. These results are discussed in light of current theories of sex determination and differentiation and what was previously known about gonads of sex mosaics.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/dvg.1020080405
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    Developmental consequences of autosomal aneuploidy in mammals (1987)
    Chichester [u.a.] : Wiley-Blackwell
    Developmental Genetics 8 (1987), S. 249-265 
    Details
    ISSN: 0192-253X
    Keywords: trisomy ; trisomy 16 mouse ; trisomy 19 mouse ; Down syndrome ; gene dosage effects ; Life and Medical Sciences ; Genetics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology
    Notes: Autosomal aneuploidy in mammals adversely affects developmental processes. In human beings, for example, trisomy 21 is the most frequent aneuploidy detected among newborns and the most common known genetic cause of mental retardation. In this review, several hypotheses are discussed that have been proposed to explain the mechanisms by which aneuploidy (especially trisomy) disrupts development. These mechanisms included specific gene dosage effects, generalized disruption of genetic homeostasis, and the influence of the parental origin of the duplicated chromosome. The availability of specific chromosomal rearrangements in mice, coupled with selective breeding schemes, permits generation of aneuploidy of specific chromosomes or chromosomal segments on controlled genetic backgrounds, thus enabling the systematic study of the causes and consequences of defined aneuploidy. Phenotypic characteristics associated with a number of specific aneuploidies in the mouse are discussed. Emphasis is placed on the effects of trisomy 16. Genetic homology between mouse chromosome 16 and human chromosome 21 has led investigators to suggest that analogous mechanisms will be responsible for the developmental abnormalities produced in these respective aneuploidies. Analysis of trisomy 16 mice from the organismal to the subcellular level has revealed a number of phenotypic characteristics (particularly neurobiologic ones) shared with human trisomy 21. The dosage effects of shared genes (or their products) may contribute to the development of these features.
    Additional Material: 1 Ill.
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    URL: http://dx.doi.org/10.1002/dvg.1020080408
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    Masthead (1987)
    Chichester [u.a.] : Wiley-Blackwell
    Developmental Genetics 8 (1987) 
    Details
    ISSN: 0192-253X
    Keywords: Life and Medical Sciences ; Genetics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/dvg.1020080501
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    Structure of the chloroplast psbA gene encoding the QB protein from Oryza sativa L. (1987)
    Chichester [u.a.] : Wiley-Blackwell
    Developmental Genetics 8 (1987), S. 339-350 
    Details
    ISSN: 0192-253X
    Keywords: psbA gene ; DNA sequencing ; sequence homologies ; promoter ; Life and Medical Sciences ; Genetics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology
    Notes: The light-regulated chloroplast psbA gene encoding the QB protein has been cloned from rice (Oryza sativa L.), and the nucleotide sequence has been determined. Comparison of nucleotide sequences and derived amino acid sequences between species indicates a high degree of conservation of the primary structure. Comparison of promoter regions from the light-inducible chloroplast psbA, rbcL, and psaA genes indicates conservation of the prokaryotic-like promoter elements in all three genes and of a  - 21 box common only to psbA and rbcL promoter regions. No other putative regulatory signals were found based on nucleotide sequences.
    Additional Material: 3 Ill.
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    URL: http://dx.doi.org/10.1002/dvg.1020080505
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    Constitutive transcription of a soybean heat-shock gene by a cauliflower mosaic virus promoter in transgenic tobacco plants (1987)
    Chichester [u.a.] : Wiley-Blackwell
    Developmental Genetics 8 (1987), S. 365-374 
    Details
    ISSN: 0192-253X
    Keywords: soybean ; heat-shock gene ; CaMV promoter ; plant transformation ; Life and Medical Sciences ; Genetics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology
    Notes: Transcription of heat-shock protein genes in soybean can be induced by high temperature stress leading to a transient expression of heat-shock proteins. We have tested whether the replacement of a native heat-shock promoter by a viral promoter results in constitutive transcript levels of the respective gene in transgenic plants. The 35S-transcript promoter of the cauliflower mosaic virus was linked to the protein-coding region of the genomic heat-shock gene hs6831, encoding a 17.6-kD heat-shock protein of soybean. After transformation of tobacco plants with this chimeric construction using a disarmed Agrobacterium binary vector, abundant mRNA levels were detected in transgenic plants. The steady-state level of this mRNA at 25°C was equal to that generated by the native heat-shock promoter at 40°C; however, it was markedly reduced by heat shock applied to the transgenic plants. These findings suggest a sufficiently high stability of heat-shock mRNA produced at the normal growth temperature to direct constitutive expression of heat-shock proteins. The application of constitutive gene expression for the investigation of thermotolerance is discussed.
    Additional Material: 4 Ill.
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    URL: http://dx.doi.org/10.1002/dvg.1020080507
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    Histone genes in higher plants: Organization and expression (1987)
    Chichester [u.a.] : Wiley-Blackwell
    Developmental Genetics 8 (1987), S. 461-473 
    Details
    ISSN: 0192-253X
    Keywords: H3 and H4 genes ; plants ; structure ; cloning ; S1 mapping ; Life and Medical Sciences ; Genetics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology
    Notes: The general structure of the plant histone genes has been deduced from the comparison of the nucleotide sequences of ten H3 and H4 genes of maize (3 H3 and 3 H4) and Arabidopsis thaliana (2 H3 and 2 H4). The five H3 and five H4 genes encode the same proteins, respectively. The 5′-flanking regions contain the classical histone gene-specific consensus sequences. In addition, a conserved octanucleotide CGCGGATC was found in all plant histone genes at 200-250 nucleotides before the initiation codon.All six maize H3 and H4 genes are transcribed during early germination as shown by nuclease S1 mapping and reverse transcriptase primer extension experiments. The mRNA 5′-ends are located within the consensus sequence CCAA/CT/C. The 3′-ends lack the classical T-hyphenated dGC-rich palindromic structure and possess long nontranslated sequences.In both plants the multiple copies of the H3 and H4 genes are organized into multigenic families. The genes of each family show a similar proximal environment, suggesting that they originate from the duplication of a common ancestor.
    Additional Material: 7 Ill.
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    URL: http://dx.doi.org/10.1002/dvg.1020080512
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    Expression of selected nuclear genes during leaf development in barley (1987)
    Chichester [u.a.] : Wiley-Blackwell
    Developmental Genetics 8 (1987), S. 495-511 
    Details
    ISSN: 0192-253X
    Keywords: barley leaf development ; nuclear genes ; developmental control of transcription ; Life and Medical Sciences ; Genetics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology
    Notes: Groups of cDNA clones encoding abundant leaf proteins or derived from genes (gene families) with other features of interest have been selected from a barley leaf cDNA library. The characteriaztion of nine of the groups is summarized and includes information on the tissue specificity and light dependence of expression of their corresponding genes. Different types of control of gene expression are represented in the collection: leaf-specific expression, both stimulated and inhibited by light, constitutive expression, and expression that is maximal in one case in coleoptiles and in two cases in meristematic tissue. For the light-stimulated genes (gene families) encoding chloroplast proteins (Cab, RbcS, and plastocyanin), relative and absolute levels of messengers were determined as a function of cell age in sections of 7-day-old barley leaves grown under diurnal conditions. Key parameters of cell growth (protein, RNA, and DNA accumulation) were determined in the same leaf sections. The main conclusions of the expression studies are as follows: (1) Light is in no case a requirement for gene expression although it has significant stimulatory effect on some genes; (2) weak expression of some genes coding for chloroplast proteins was detected in the leaf-like, white coleoptiles, whereas expression in roots could not be detected; (3) The cab, rbcS, and plastocyanin genes are expressed very early during leaf cell differentiation, when the plastids morphologically are still in their amyloplast-amoeboid stages; (4) The expression of the cab, rbcS, and plastocyanin genes is not coordinated during leaf cell development.
    Additional Material: 6 Ill.
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    URL: http://dx.doi.org/10.1002/dvg.1020080514
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    Open-shell coupled-cluster method: Electron affinities of Li and Na (1987)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 8 (1987), S. 448-453 
    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 open-shell coupled-cluster method and the diagrams needed for its implementation are described. The method is applied to the electron affinities of Li and Na, which are calculated in two ways: as the ionization potential of the anions or as the energy of adding the second electron to the cations. The two schemes give essentially the same results, in very good agreement (〈0.02 eV) with experiment. Three-body effects are negligible.
    Additional Material: 4 Ill.
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    URL: http://dx.doi.org/10.1002/jcc.540080423
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    The application of strictly localized geminals to the description of chemical bonds (1987)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 8 (1987), S. 436-441 
    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: A theory is developed in which closed-shell molecules are viewed as systems of weakly interacting chemical bonds. Composite-particle creation operators obtained by an appropriate quasiparticle transformation are used to create the wave function of two-electron bonds. These quasiparticles are bosons, since they are composed of two electrons, but the total many-electron wave function is properly antisymmetric. The internal structure of the quasi-Bose-particles is affected by inductive interbond interactions. Delocalization and dispersion interactions between different bonds are neglected, thus the approach corresponds to a first-order many-body PT (Perturbation Theory) with a correlated, but fully localized, reference state. The whole formalism is developed ab initio. The nonorthogonality problem is handled by a biorthogonal formulation. To illustrate the effectiveness of the model, numerical calculations are reported.
    Additional Material: 2 Ill.
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    URL: http://dx.doi.org/10.1002/jcc.540080421
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    Application of the MuMATH computer algebra system to sets of first order kinetic equations of significance in chemistry (1987)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 8 (1987), S. 442-447 
    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: Analytical solutions to systems of first order differential equations have long been available; however, they become so involved that they are seldom used. Numerical simulations are preferred in practice, although they produce bulky output that is difficult to interpret. Even worse, they are occasionally seriously in error owing to “stiffness” in the equations, intrinsic instability, or other pathological behavior. Computer algebra systems can handle the complicated manipulations that make the analytical solutions of first order kinetic systems inconvenient and can serve as a check on numerical simulations. We show applications of the small MuMATH(R) computer algebra package to a variety of first-order process, including relaxation kinetics and the analysis of stability of steady states in nonlinear kinetic systems.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540080422
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    Numerical calculation of eigenvalues for the Schrödinger equation. III (1987)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 8 (1987), S. 459-461 
    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: A recently developed method for calculation of eigenvalues is applied to a four coupled oscillator system previously used to test more approximate methods. Analysis is presented to show how the present method scales for systems of two, three, and four coupled oscillator systems.
    Additional Material: 2 Tab.
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    URL: http://dx.doi.org/10.1002/jcc.540080425
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    On the SCF calculation of excited states: Singlet states in the two-electron problem (1987)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 8 (1987), S. 454-458 
    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 problem of determining SCF wave functions for excited electronic states is examined for singlet states of two-electron systems using a Lowdin natural orbital transformation of the full CI wave function. This analysis facilitates the comparison of various SCF methods with one another. The distribution of the full CI states among the natural orbital MCSCF states is obtained for the S states of helium using a modest Gaussian basis set. For SCF methods that are not equivalent to the full CI wave functions, it is shown that the Hartree-Fock plus all single excitation wave functions are equivalent to that of Hartree-Fock plus one single excitation. It is further shown that these wave functions are equivalent to the perfect pair or TCSCF wave functions in which the CI expansion coefficients are restricted to have opposite signs. The case of the natural orbital MCSCF wave function for two orbitals is examined in greater detail. It is shown that the first excited state must always be found on the lower natural orbital MCSCF CI root, thus precluding the use of the Hylleras-Undeim-MacDonald (HUM) theorem in locating this state. It is finally demonstrated that the solution obtained by applying the HUM theorem (minimizing the upper MCSCF CI root with respect to orbital mixing parameters) is an artifact of the MCSCF method and does not correspond to any of the full CI states.
    Additional Material: 1 Ill.
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    URL: http://dx.doi.org/10.1002/jcc.540080424
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    The modeling of chemical phenomena using topological indices (1987)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 8 (1987), S. 470-480 
    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: A class of graph invariants known today as topological indices are being increasingly realized by chemists and others to be powerful tools in the description of chemical phenomena. Topological indices generally characterize both the size and shape of chemical species; in recent years a number of such indices have been put forward that sensitively reflect the amount of branching present in molecules. Chemists are thus able to model accurately the chemical behavior of an extensive range of chemical substances in all three thermodynamic states. In discussing the manifold applications of topological indices to the description of physicochemical properties, we present a survey of the progress to date in this area and point out some of the advantages and drawbacks of using topological indices.
    Additional Material: 10 Ill.
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    URL: http://dx.doi.org/10.1002/jcc.540080427
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    The shape of molecular charge distributions: Group theory without symmetry (1987)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 8 (1987), S. 462-469 
    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: A group theoretical framework is proposed for a detailed characterization of the shapes of electronic charge distributions of general, asymmetric molecules. The proposed shape groups are the homology and cohomology groups of charge density contour surfaces. These shape groups depend on two real parameters, the charge density value a for the contour and a curvature parameter b. The two-parameter family of various homology groups and cohomology groups of charge density contour surfaces is independent of the symmetry properties of the molecules and gives a concise description of the dominant shape characteristics. For any fixed parameter value b these groups may change only at specific charge density values, characteristic to the given molecule. On the other hand, for a fixed-charge density contour the group changes induced by a change in the curvature parameter b provide a description of the fine details of the shape of the electron density. The changes in the structure of these groups follow strict algebraic relations, that provide a quantitative measure for shape-similarity between various molecules. The two-parameter shape group method is an extension of an earlier method proposed for biochemical applications.
    Additional Material: 5 Ill.
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    URL: http://dx.doi.org/10.1002/jcc.540080426
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    Bond critical points in the electronic structures of the main group diatomic hydrides of lithium through bromine (1987)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 8 (1987), S. 489-498 
    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 bond critical points and associated electronic properties of the diatomic hydrides of the twenty-one main group elements from lithium to bromine have been calculated with large basis sets. As part of a systematic study of the polarity of chemical bonds, the position of the bond critical point, the charge density at the bond critical point, the Laplacian of the charge density at the bond critical point, and the molecular dipole moment of each molecule have been calculated. Particular attention has been paid to the effect of bond length elongation and contraction on the electronic properties. Variation of the bond length reveals that with atoms of low electronegativity, the bond critical point of AH tends to follow atom A, whereas with atoms of high electronegativity, the bond critical point tends to follow the hydrogen atom as the bond lengthens. Furthermore, it is shown that some properties of the diatomic hydrides vary monotonically within each row of the periodic table, while others effect a classification according to the character of the bond.
    Additional Material: 9 Ill.
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    URL: http://dx.doi.org/10.1002/jcc.540080429
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    Graph generators (1987)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 8 (1987), S. 522-535 
    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: We consider the construction of highly symmetrical vertex transitive graphs. Some such graphs represent the degenerate rearrangements in which a molecule or an ion is formed by breaking and making bonds so that the final and the initial skeleton is identical. The approach is closely related to Cayley's graphs for selected groups. We restrict the choice of generators to symmetric matrices. Successive multiplications of such matrices generate other permutation matrices of the same dimension, each new matrix representing a new vertex for a transitive graph under the construction. In particular we restrict our discussion to matrices of dimension 3 and 4 and proceed to construct systematically all transitive graphs using 4 × 4 symmetric matrices as generators.
    Additional Material: 9 Ill.
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    URL: http://dx.doi.org/10.1002/jcc.540080433
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    Stereotopological indices for a family of chemical graphs (1987)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 8 (1987), S. 536-548 
    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: We describe a mathematical method that can be employed to define stereotopological indices of placements of certain graphs in space. These indices are applied to successfully distinguish between configurations in a chemically interesting family of knotted and/or linked four-valent oriented graphs in space. The methods are fundamentally algebraic and combinatorial in nature and are most readily understood in the context of calculations and the study of several key examples that are presented.
    Additional Material: 31 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540080434
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    Computer enumeration and generation of physical trees (1987)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 8 (1987), S. 549-554 
    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: A computer-oriented method for the enumeration and generation of physical trees is presented. Physical trees depict acyclic chemical structures, but the term physical is used to stress the process by which the structures are produced.
    Additional Material: 1 Ill.
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    URL: http://dx.doi.org/10.1002/jcc.540080435
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    Masthead (1987)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 8 (1987) 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540080501
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    Towards a quantum chemical software package utilizing transferable fragments as molecular building blocks (1987)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 8 (1987), S. 555-561 
    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: Computer programs have been developed or are under development for the IBM personal computer that enable their users to get information on atomic charges, electrostatic potentials, conformational and other properties of molecular systems containing H, C, N, O, F, Si, P, S, or Cl atoms. The zero-order wavefunction is constructed of strictly localized molecular orbitals with fixed atomic orbital coefficients. The wave function can be refined by optimizing these coefficients, i.e., considering inductive effects via a coupled set of 2 × 2 secular equations within the CNDO/2 approximation. Delocalization and exchange effects are accounted for by expanding the wavefunction on a basis of the aforementioned strictly localized orbitals, instead of conventional atomic orbitals, and solving the corresponding SCF equations. Our method has been applied to the study of large systems. We calculated the electrostatic field of the complex of β-trypsin and basic pancreatic trypsin inhibitor and it has been found that strong field regions more or less coincide with hydration sites. A further potential application of protein electrostatic fields is in NMR spectroscopy. We found a linear correlation between CαH or backbone NH proton chemical shifts and the protein field at the site of the corresponding proton. At last, we propose a simple method to mimic the bulk around atomic clusters modeling crystalline and amorphous silicon. Based on this method we found a linear correlation between atomic net charges and bond angle distortions in silicon clusters with 35 atoms.
    Additional Material: 2 Ill.
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    URL: http://dx.doi.org/10.1002/jcc.540080436
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    An algorithm for geometry optimization without analytical gradients (1987)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 8 (1987), S. 563-574 
    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: A numerical algorithm for locating both minima and transition states designed for use in the ab initio program package GAUSSIAN 82 is presented. It is based on the RFO method of Simons and coworkers and is effectively the numerical version of an analytical algorithm (OPT = EF) previously published in this journal. The algorithm is designed to make maximum use of external second derivative information obtained from prior optimizations at lower levels of theory. It can be used with any wave function for which an energy can be calculated and is about two to three times faster than the default DFP algorithm (OPT = FP) supplied with GAUSSIAN 82.
    Additional Material: 2 Ill.
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    URL: http://dx.doi.org/10.1002/jcc.540080502
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  • 90
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    Electronic Resource
    An objective computer-oriented method for the calculation of formation constants from the formation function. A weighted least-squares curve fitting (1987)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 8 (1987), S. 575-580 
    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: A computer program has been developed that calculates, using the weighted least-squares technique, the overall formation constants, Bi, of mononuclear complexes, the standard deviations of Bi, SDVi, and an estimate of goodness of fit, Goodness-of-Fit Parameter (GOFP), given a set of average ligand numbers, VNj, the corresponding free ligand concentrations, VAj, and an error parameter P. The formation function used is ∑(VNj - i) · (Bi) · (VAj)i = 0 where i ranges from O to n with a maximum of 10 and j ranges from O to l with a maximum of 40. The Bi and (Bi - SDVi) must be positive and GOFP must be either unity or as close to unity as possible. An option is available that allows the computation of P, if it is not provided, so that GOFP is equal or very close to unity. The method has been applied to the formation of the complexes Cadmium-Imidazole, Cobalt(II)-Bis(2-Quinaldylphenyl Ketone), Copper-Ammonia, Silver-4-Aminobutan-1-ol Nitrate, and Copper(II)-Bis(2-Quinaldylphenyl Ketone). The results are quite satisfactory and reliable as compared with other computational techniques. Input data and results for the five complexes mentioned are shown.
    Additional Material: 5 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540080503
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  • 91
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    Strategies for vectorizing the sparse matrix vector product on the CRAY XMP, CRAY 2, and CYBER 205 (1987)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 8 (1987), S. 636-644 
    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: Large randomly sparse matrix vector products are important in a number of applications in computational chemistry, such as matrix diagonalization and the solution of simultaneous equations. Vectorization of this process is considered for the CRAY XMP, CRAY 2, and CYBER 205, using a matrix of dimension of 20 000 with from 1% to 6% nonzeros. Efficient SCATTER/GATHER capabilities add coding flexibility and yield significant improvements in performance. For the CYBER 205, it is shown that minor changes in the IO can reduce the CPU time by a factor of 50. Similar changes in the CRAY codes make a far smaller improvement.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540080508
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  • 92
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    Electronic Resource
    A specific inhibitor design approach by means of molecular dynamics calculation for porcine pancreatic elastase (1987)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 8 (1987), S. 645-650 
    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: A 27-picosecond (ps) molecular dynamics calculation has been carried out for the 1:2 enzyme-ligand complex between porcine pancreatic elastase (PPE) and acetyl-alanine-proline-alanine (APA). A data analysis has been carried out using a total of 450 structures. During the simulation, the root-mean-square fluctuations (RMSF) increased compared with the x-ray data. Some differences of the hydrogen bond arrangement in the MD average structures are found especially for SER 195, suggesting the fluctuations of the ligand molecules. The radius of gyration decreased a little during the simulation. Although intermolecular hydrogen bonds between two substrates (APA1 and APA2) has not been found by a 1.65-Å high-resolution x-ray diffraction study, the MD calculation showed the intermolecular hydrogen bond between them to be 3.2 Å. The extended active site of PPE is so wide compared with the size of a tripeptide that such a hydrogen-bound hexapeptide can be more specific than tripeptides, which is consistent with the kinetic data previously reported.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540080509
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  • 93
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    Molecular valence calculations on cyclohexasulfur, cycloheptasulfur, and cyclooctasulfur (1987)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 8 (1987), S. 658-662 
    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: A theoretical study of homocyclic sulfur species S6, S7, and S8 was carried out using a molecular valence method involving stepwise approximations for orthogonality and core-valence interactions. The valence shell orbitals are described at the minimal basis level. The geometries of the molecules are predicted well as compared with other theoretical studies and the experimental values. The slight overestimation of the SS bond length is typical to the nonpolarized basis sets. The energies of the valence orbitals are well in accord with the conventional all-electron ab initio results. The trend in the stabilities of the three molecules is discussed. The present method provides an attractive possibility to study homocyclic and heterocyclic systems involving heavier chalcogens with no increase of the computing time.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540080511
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  • 94
    Electronic Resource
    Electronic Resource
    Strain energy minimization study of the mechanism of, and the barrier to, conformational interconversion in five-membered diamine chelate rings (1987)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 8 (1987), S. 651-657 
    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 method of Lagrangian multipliers is used to constrain torsion angles during molecular mechanics refinement for the purpose of plotting strain energy against a reaction coordinate. A complete two-dimensional analysis of the conformational interconversion from δ- to λ-[Co(ethane-1,2-diamine) (NH3)4]3+ reveals a mechanism in which the transition state geometry has an envelope conformation and an inversion barrier of 15.7 kJ mol-1. Substitution at the carbon atoms, variation of the metal-nitrogen distance, and replacement of the amine ligands with bidentate amines only slightly alters the inversion barrier. Substitution at the nitrogen atoms of the bidentate ligand increases the inversion barrier significantly to 24.6 kJ mol-1 for (N,N,N′,N′-tetramethylethane-1,2-diamine) [(NH3)4]3+.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540080510
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  • 95
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    Electronic Resource
    Towards a valence-orbital/bond-orbital description of biochemical H-bonds from ab initio calculationsWork partially presented at the International Symposium on Applications of Mathematical Concepts to Chemistry, Dubrovnik, Yugoslavia, September 2-5, 1985. (1987)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 8 (1987), S. 816-825 
    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: We have studied the system NH3…H+…HN=CH-CH=CH2, which is a model for an enzymatic site characterized by an important pi-electron contribution, with the aim of contributing to the molecular orbital theory of H-bridge formation and proton transfer. Ab initio canonical orbitals from STO-3G and 4.31G bases have been determined for various geometrical configurations, and analyzed in terms of Mulliken's Modified Valence Atomic Orbitals obtained by suitable contraction. Also, the orbital correlation diagram has been obtained and discussed. At least two sigma MO's can be considered specific of the H-bond: they involve the expected hybrids giving rise to stereoelectronic effects associated with the lone pairs of the two heavy atoms. Population analysis suggests that the bridge hydrogen changes its population very little during its motion along the bridge, although its in situ atomic orbital does not change: this means that it acts essentially as a relay center in charge transfer between the two moieties of the H-bonded complex. As expected on intuitive grounds, charge transfer involves essentially the sigma cores.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540080610
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  • 96
    Electronic Resource
    Electronic Resource
    Revised algorithms for the build-up procedure for predicting protein conformations by energy minimization (1987)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 8 (1987), S. 826-834 
    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 build-up procedure for predicting low-energy conformations of polypeptides has been extended to cover the case of peptides in aqueous solutions. The revised procedure consists of five steps to be applied to each stage of the build-up. I. All low-energy minima of each of the two fragments to be joined are combined as starting points for energy minimization of the enlarged fragment, and those minima of the enlarged fragment within a certain upper bound of the lowest energy are retained. II. Whenever one of the combinations in Step I leads to an atomic overlap, the minimization is started again using a pseudoenergy function which remains finite everywhere and becomes equal to the standard energy function when no atoms overlap. III. The minima generated in Steps I and II are culled by ignoring side-chain conformations and retaining only those minima whose backbone conformations differ significantly. IV. The rotameric states of the side chains are optimized, by testing their energy of interaction with the rest of the molecule, and subjecting the whole molecule to a further round of energy minimization if the test indicates that this would reduce the energy. V. The energies of all minima are recomputed with inclusion of a term for solvation and with a smaller upper bound as the criterion for retention. The original build-up procedure consisted of Steps I and III only. Examples are presented showing the effectiveness of the new Steps II and IV in locating low-energy minima, and the problems that remain to be solved, chiefly concerning Step V, are discussed.
    Additional Material: 2 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540080611
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  • 97
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    Electronic Resource
    Molecular orbital theory of the properties of inorganic and organometallic compounds 5. Extended basis sets for first-row transition metals (1987)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 8 (1987), S. 861-879 
    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: A series of efficient split-valence basis sets for first-row transition metals, termed 3-21G, has been constructed based on previously-formulated minimal expansions of Huzinaga, in which each atomic orbital has been represented by a sum of three gaussians. The original Huzinaga expansions for s- and p-type orbitals (except those for 1s) have been fit by least squares to new three-gaussian combinations in which the two sets of orbitals (of the same n quantum number) share gaussian exponents. The Huzinaga three-gaussian expansions for ls and 3d atomic orbitals have been employed without alteration. The valence description of the 3-21G basis sets comprises 3d-, 4s- and 4p-type functions, each of which has been split into two- and one-gaussian parts. 4p functions, while not populated in the ground state of the free atoms, are believed to be important to the description of the bonding in molecules. The performance of the 3-21G basis sets is examined with regard to the calculation of equilibrium geometries and normalmode vibrational frequencies for a variety of inorganic and organometallic compounds containing first-row transition metals. Calculated equilibrium structures, while generally superior to those obtained at STO-3G, are not as good as those for compounds containing main-group elements only. The calculations generally underestimate the lengths of double bonds between transition metals and main-group elements, and overestimate the lengths of single linkages. Calculated normal-mode vibrational frequencies for metal-containing systems are less uniform than in those for main-group compounds.
    Additional Material: 10 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540080614
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  • 98
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    Electronic Resource
    Molecular orbital theory of the properties of inorganic and organometallic compounds. 6. Extended basis sets for second-row transition metals (1987)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 8 (1987), S. 880-893 
    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: A series of efficient split-valence basis sets for second-row transitions metals, termed 3-21G, has been constructed based on previously formulated minimal expansions of Huzinaga, and in a manner analogous to the previous development of 3-21G basis sets for first-row metals. The Huzinaga three Gaussian expansions for s- and p-type orbitals of given n quantum number have been fit by least squares to new three Gaussian combinations in which the two sets of functions share the same Gaussian exponents. The original three Gaussian expansions for 1s, 3d, and 4d atomic orbitals have been employed as is. The valence description comprises 4d- 5s- and 5p-type functions, each of which has been split into two and one Gaussian parts. 5p functions, while not populated in the ground state of the free atom, are believed to be important in the description of the bonding in molecules.The performance of the 3-21G basis sets is examined with regard to the calculation of equilibrium geometries and normal-mode vibrational frequencies for a variety of simple inorganic and organometallic compounds incorporating second-row transition metals.
    Additional Material: 4 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540080615
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  • 99
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    Electronic Resource
    Topology of conical intersections and Jahn-Teller crossing: Application to the standard model for XY4 molecules in T2 ground statesPresented at the Symposium on Computation and Mathematical Chemistry, Saskatoon, Canada, June 1-4, 1986. (1987)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 8 (1987), S. 850-860 
    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 topological understanding of a potential function requires a knowledge of its critical points and indices. These concepts are mathematically meaningless if the potential function is not twice continuously differentiable. When conical intersections or Jahn-Teller crossings are encountered, the adiabatic potential, defined as the lowest eigenvalue of a Hamiltonian, can be smoothed everywhere. Moreover, the limiting properties of the smoothed critical points for vanishing values of a smoothing parameter lead to a unambiguous definition of a pseudo critical point of the limiting potential. Therefore, Morse theory is readily applicable to the ground state potential function in spite of the first order discontinuities. The regularization procedure is formally and numerically applied to the simplest Hamiltonian matrix of order 3 describing the Jahn-Teller effect of XY4 molecules in the T2 ground states. Various kinds of pseudo-critical points are encountered and are shown to satisfy the Morse theory.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540080613
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  • 100
    Electronic Resource
    Electronic Resource
    Voronoi binding site models (1987)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 8 (1987), S. 943-955 
    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: A frequently occurring problem in drug design and enzymology is that the binding constants for several compounds to the same site are known, but the geometry and energetic interactions of the site are not. This paper presents in detail a novel approach to the problem which accurately but compactly represents the allowed conformation space of each ligand, accurately depicts their three-dimensional structures, and realistically allows each ligand to adopt the conformation and positioning in the site which is most favorable energetically. The investigator supplies only the ligand structures and observed binding free energies, along with a proposed site geometry. With no further assumptions about how the ligands bind and what parts of the ligands are important in determining the binding, the algorithm fits the observed binding energies without leaving outliers, predicts exactly how each of the given ligands binds in the site, and predicts the strength and mode of binding of new compounds, regardless of chemical similarity to the original set of ligands. The method is illustrated by devising a simple site that accounts for the binding of five polychlorinated biphenyls to thyroxine binding prealbumin. This model then predicts the binding energies correctly for an additional six biphenyls, and fails on one compound.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540080703
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