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  • Computational Chemistry and Molecular Modeling  (582)
  • Drosophila
  • Wiley-Blackwell  (586)
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  • 1
    Digitale Medien
    Digitale Medien
    Springer
    Journal of molecular evolution 35 (1992), S. 51-59 
    ISSN: 1432-1432
    Schlagwort(e): Drosophila ; Gart locus ; Chironomus tentans ; Purine nucleotide biosynthesis
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Biologie
    Notizen: Summary The Drosophila Gart locus consists of two genes. One gene encodes three enzymes in the de novo purine nucleotide biosynthesis pathway [glycinamide ribonucleotide synthetase (GARS), aminoimidazole ribonucleotide synthetase (AIRS), and glycinamide ribonucleotide transformylase (GART)]. The second gene lies within an intron of the purine gene and encodes a cuticle protein. To investigate the evolution of the Gart locus, the Chironomus tentans homolog was cloned by screening a genomic DNA library with a polymerase chain reaction product. This study shows that the interesting structural features of this locus conserved in two distant Drosophila species are not found in the Chironomus homolog. These features include the cuticle protein gene nested within an intron and the existence of an alternative transcript to yield a monofunctional enzyme. In addition, the extremely rapid divergence of coding sequence seen for members of the tandemly duplicated AIRS domain in Drosophila is found to be much less rapid in Chironomus.
    Materialart: Digitale Medien
    Standort Signatur Erwartet Verfügbarkeit
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  • 2
    ISSN: 1432-1432
    Schlagwort(e): Drosophila ; per gene ; Threonine-Glycine ; repeat sequence ; melanogaster subgroup phylogeny
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Biologie
    Notizen: Summary The Threonine-Glycine (Thr-Gly) region of the period gene (per) in Drosophila was compared in the eight species of the D. melanogaster subgroup. This region can be divided into a diverged variable-length segment which is flanked by more conserved sequences. The number of amino acids encoded in the variable-length region ranges from 40 in D. teissieri to 69 in D. mauritiana. This is similar to the range found within natural populations of D. melanogaster. It was possible to derive a Thr-Gly “allele” of one species from that of another by invoking hypothetical Thr-Gly intermediates. A phylogeny based on the more conserved flanking sequences was produced. The results highlighted some of the problems which are encountered when highly polymorphic genes are used to infer phylogenies of closely related species.
    Materialart: Digitale Medien
    Standort Signatur Erwartet Verfügbarkeit
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  • 3
    Digitale Medien
    Digitale Medien
    Springer
    Journal of molecular evolution 34 (1992), S. 130-140 
    ISSN: 1432-1432
    Schlagwort(e): Drosophila ; Sophophora ; cDNA-DNA hybridization ; Phylogenetics
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Biologie
    Notizen: Summary We have performed DNA-DNA hybridization experiments among several species of Drosophila using the evolutionarily conserved portion of the genome representing sequences coding for amino acids of proteins. This was done by using as tracer, radioactively labeled complementary DNA that was reverse transcribed from adult mRNA. We show that this procedure extends phylogenetically the distance over which the technique can be applied to fast-evolving groups such as Drosophila. The major phylogenetic conclusions are (1) the subgenus Sophophora is a monophyletic lineage; (2) within Sophophora the melanogaster subgroup is closer to the obscura group than either group is to the willistoni group; (3) the subgenus Drosophila is complex with most major lineages originating deep in the phylogeny; the subgenus may not be monophyletic; (4) as with most groups classically placed in Drosophila, the Hawaiian Drosophila originate early, supporting the notion that this lineage is older than the extant islands; and (5) the virilis/repleta lineage is monophyletic within Drosophila.
    Materialart: Digitale Medien
    Standort Signatur Erwartet Verfügbarkeit
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  • 4
    ISSN: 1420-9071
    Schlagwort(e): Aromatic plants ; essential oils ; Drosophila ; insecticides
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Biologie , Medizin
    Notizen: Abstract Effects of the essential oils (EOs) extracted from eleven aromatic plants belonging to the Lamiaceae family (common in the Greek flora) were examined upon three different developmental stages ofDrosophila auraria. All of the EOs examined exhibited insecticidal effects, either by preventing egg hatching, or by causing the death of larvae and adult flies. In several cases, malformation and/or prohibition of puparium formation was also observed.
    Materialart: Digitale Medien
    Standort Signatur Erwartet Verfügbarkeit
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  • 5
    Digitale Medien
    Digitale Medien
    Springer
    Development genes and evolution 201 (1992), S. 221-234 
    ISSN: 1432-041X
    Schlagwort(e): Muscle ; Salivary glands ; Gut ; Programmed cell death ; Steroid hormones ; Drosophila
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Biologie
    Notizen: Summary In holometabolous insects, the steroid molting hormone 20-OH-ecdysone (ecdysterone) orchestrates the diverse developmental events of metamorphosis, in large part by regulating gene expression. In Drosophila, the Broad Complex (BR-C) is one of the first loci to be induced by ecdysterone at the end of larval life, and is essential for translating the hormonal signal into the behavioral and anatomical events which herald the onset of metamorphosis. BR-C products are believed to act by binding to and modifying the transcriptional activities of other hormone-sensitive genes. In addition to abnormalities of the epidermis, BR-C mutants dying during metamorphosis manifest a syndrome of multiple internal tissue defects which represent a failure of the larval-to-adult transition. We have reported features of central nervous system metamorphosis requiring BR-C function, notably morphogenetic movements and optic lobe organization. In this paper we describe defective development of salivary glands, flight muscles, and gut in BR-C mutants, including: persistence of larval salivary glands; failure of the adult salivary glands to extend into the thorax; abnormalities of midgut transition and of proventriculus structure and location; and absence of dorsal-ventral indirect flight muscles. Some of these abnormalities represent defects in programmed cell death. Distinct patterns of phenotypes were seen in mutants of each of the three lethal complementation groups comprising the BR-C. The patterns of phenotypes suggest overlapping but distinct functions encoded by this complex locus.
    Materialart: Digitale Medien
    Standort Signatur Erwartet Verfügbarkeit
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  • 6
    ISSN: 1432-041X
    Schlagwort(e): Drosophila ; Imaginal discs ; Pattern formation ; rotund
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Biologie
    Notizen: Summary InDrosophila imaginal discs, pattern formation requires the activity of three positional information systems, antero-posterior (A/P), dorso-ventral (D/V) and proximo-distal (P/D). Three genes,Decapentaplegic, Distal-less androtund (rn), involved in pattern formation along the P/D axis have been characterized. Thern gene is required in a sub-distal region, localized at a similar position along the P/D axis in all appendages; it encodes two major transcripts, m1.7 and m5.3, both expressed in the central region of all the major imaginal discs. The present study of these transcripts in severalrn mutant favours m5.3 as encodingrn morphogenetic function in the imaginal discs. The fine characterization of its distribution partitions all major imaginal discs in domains along the P/D axis. The ventral and dorsal discs appear to be similarly but not identically organized: two P/D domains are evident in the wing and haltere discs whilst the leg and antenna discs appear to be composed of at least three. We also show that m5.3 is sex-regulated in the genital disc and thatrn function is required for proper development of a sub-distal structure of the female genitalia. This suggests that the primordia of the female genitalia may be organized in a similar way to the other imaginal discs, and strongly supports the hypothesis thatrn function is specific to pattern formation along the P/D axis and that it may be involved in the establishment or maintenance of this pattern.
    Materialart: Digitale Medien
    Standort Signatur Erwartet Verfügbarkeit
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  • 7
    Digitale Medien
    Digitale Medien
    Springer
    Development genes and evolution 201 (1992), S. 364-375 
    ISSN: 1432-041X
    Schlagwort(e): Drosophila ; Tissue culture ; In vitro ; Invertebrate embryogenesis
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Biologie
    Notizen: Summary We have devised techniques to culture whole, dissected embryos of Drosophila melanogaster. We examine multiple aspects of the morphological and physiological development of the epidermis, musculature, nervous system, and internal organs in this cultured preparation, and show that in vitro development closely parallels normal embryogenesis. These techniques permit a wide range of experimental manipulations during embryogenesis and allow us to extend observations through late embryonic stages, after cuticle deposition. Applications of this technique are presented.
    Materialart: Digitale Medien
    Standort Signatur Erwartet Verfügbarkeit
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  • 8
    Digitale Medien
    Digitale Medien
    Springer
    Development genes and evolution 201 (1992), S. 105-112 
    ISSN: 1432-041X
    Schlagwort(e): Drosophila ; Genital disc ; tra-2 ts ; Differentiation
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Biologie
    Notizen: Summary Diplo-X flies homozygous for the transform-er-2 ts (tra-2 ts) mutation develop into females at 16° C, while they develop into males at 29° C (Belote and Baker 1982). By means of this conditional mutation, we have carried out a detailed analysis of the development of the genital disc. Temperature shifts between 16 and 29° C, in both directions, and temperature pulses at 29° C, have been applied during the larval growth of tra-2 ts homozygous diplo-X flies, and the external derivatives of the genital disc have been analysed. Genital discs shifted from 16 to 29° C rapidly lose their capacity to differentiate female genital structures, while they become able to differentiate male genital structures whose inventory is more complete the earlier in larval development the temperature shift is carried out; moreover, duplicated male genital structures were observed. In the shift from 29 to 16° C, the genital disc loses its capacity to differentiate male genital structures, while it becomes able to differentiate female genital structures. The inventory of male structures is smaller, and the inventory of the female structures is more complete, the earlier in larval development the temperature is shifted. No duplicated female or male genital structures were observed in the downshift experiment. With respect to the analia, the shift from 16 to 29° C resulted in the quick formation of pure male anal plates, while in the opposite shift the formation of pure female anal plates occurred gradually. Moreover, the time course for the dorsal and ventral anal plates to show normal female phenotype was different: when the dorsal anal plates were completely normal, it was still possible to find incomplete ventral anal plates. In the pulse experiment at 29° C, the genital disc is able to differentiate both female and male genital structures, although the inventory of the latter ones was not complete. In addition, the capacity of the genital disc to differentiate male genital structures depended on the duration of the temperature pulse. The anal plates were always female, although they showed a reduction in their size, the ventral female anal plate being more affected than the dorsal one. No male anal plates were observed. The results have revealed that the genital disc follows a sequence in its capacity to differentiate female or male adult structures. We suggest that this sequence reflects the sequence of determination events occurring in the genital disc during its larval growth. In addition, results shown here provide evidence for the existence in the female genital primordium of a set of cells capable of giving rise either to female genital structures (ventral vaginal plates) or to male genital structures (hypandrium and penis apparatus). We also present evidence supporting the previous idea of two primordia for the anal plates.
    Materialart: Digitale Medien
    Standort Signatur Erwartet Verfügbarkeit
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  • 9
    ISSN: 1432-041X
    Schlagwort(e): Drosophila ; Homeotic gene regulation ; Antennapedia ; Development ; β-galactosidase
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Biologie
    Notizen: Summary In order to study the regulation of spatial and temporal expression of the homeotic gene Antennapedia (Antp) in Drosophila melanogaster, we have constructed fusion genes which contain Antp sequences linked to the reporter gene lac Z of Escherichia coli. In one case of P-element transformation, a fusion gene construct integrated into the endogenous Antp gene close to one of the two promoters (P1). The spatial expression from the reporter gene in this transformant line, as analysed by the detection of β-galactosidase activity, was found to exactly mimic the normal expression from the P1 promoter of the Antp gene. We have used this unique transformant as a tool for studying the expression of the P1 promoter in embryonic, larval and adult development. Parallel lines transformed with the same fusion gene construct did not confer a correct P1 pattern of expression. The position in the genome was, therefore, crucial for the expression pattern of the reporter gene. Experiments aiming at the detection of autoregulatory control of Antp gene expression were designed. The results did not, however, support models of positive or negative autoregulation of P1 expression by Amp protein.
    Materialart: Digitale Medien
    Standort Signatur Erwartet Verfügbarkeit
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  • 10
    Digitale Medien
    Digitale Medien
    Springer
    Development genes and evolution 201 (1992), S. 120-123 
    ISSN: 1432-041X
    Schlagwort(e): Integrin ; Drosophila ; In vitro ; Imaginal disc
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Biologie
    Notizen: Summary Drosophila imaginal disc cell lines show a characteristic pattern of aggregation in culture, which appears to be due to cell-cell rather than cell-substrate interactions. We have examined the distribution of PS integrins in wing and leg cell lines, and find that these integrin homologues are expressed preferentially in aggregates. Cell sheets, small cell clumps and chains of cells express antigen at points of cell-cell contact only.
    Materialart: Digitale Medien
    Standort Signatur Erwartet Verfügbarkeit
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  • 11
    ISSN: 1432-041X
    Schlagwort(e): Drosophila ; Pattern formation ; Segment polarity genes ; gooseberry ; Cell interactions
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Biologie
    Notizen: Summary Segment polarity genes define the cell states that are required for proper organization of each metameric unit of the Drosophila embryo. Among these, the gooseberry locus has been shown to be composed of two closely related genes which are expressed in an overlapping single-segment periodicity. We have used specific antibodies raised against the protein product of the gooseberry proximal (gsb-p) gene to determine the spatial distribution of this antigen in wild type embryos, and to monitor the effects of segment polarity mutants on the pattern of the gsb-p protein distribution. We find that the gsb-p protein accumulates beneath each posterior axonal commissure in the progeny of neuroblasts deriving from the epidermal compartments of wingless (wg) and engrailed (en) expression. The results of this analysis support the idea that gsb-p has a specific role in the control of cell fates during neurogenesis, and indicate that en and wg provide critical positional cues to define the domain in which gsbp will be activated. Furthermore, these data suggest that, in order to be expressed in the embryonic CNS, gsb-p may preliminarily require activity of the gooseberry-distal gene in the epidermis.
    Materialart: Digitale Medien
    Standort Signatur Erwartet Verfügbarkeit
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  • 12
    Digitale Medien
    Digitale Medien
    Springer
    Development genes and evolution 201 (1992), S. 88-94 
    ISSN: 1432-041X
    Schlagwort(e): Fate map ; Drosophila ; Flight muscle ; Mosaics ; Cell lineage
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Biologie
    Notizen: Summary A blastoderm fate map has been prepared for Drosophila, using mosaics of a temperature-sensitive mutation, shibire (shi). The mutation can cause abnormal flight muscle morphology, inducible only by a short heat pulse in early metamorphosis. Thus muscle lineage and development are unperturbed until the heat pulse in the early pupa. The developmental focus of the shi muscle phenotype maps to the ventral thorax at the expected site of thoracic mesoderm, and probably indicates the blastoderm progenitors of the adult flight muscle. The fate map provides greater detail than previously available for the dorsolongitudinal fibers (DLM) of flight muscle, showing wide separation of the fibers of flight muscle. DLM fibers a and b map close together, and far anterior to fibers e and f, which also map together. On a fate map, common developmental focus indicates a common blastoderm origin. Thus, the observed pattern for DLM fibers suggests that the blastoderm progenitors for each of these syncytial fiber pairs (a, b; e, f) include only one or two cells. It follows that there is usually a single genotype within each fiber pair (a, b; e, f), and that this genotype is directly reflected in the fiber phenotype. In a large number of cases, DLM fibers a and b differ in phenotype from other DLM fibers, in parallel with their other differences (e.g., timing of development in pupa, innervation, motor activity). The separation of fate map locations of the developmental focus for DLM fibers within mesoderm suggests that specific fibers of flight muscle may, in normal development, originate in all three thoracic mesodermal parasegments.
    Materialart: Digitale Medien
    Standort Signatur Erwartet Verfügbarkeit
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  • 13
    Digitale Medien
    Digitale Medien
    Springer
    Development genes and evolution 202 (1992), S. 23-35 
    ISSN: 1432-041X
    Schlagwort(e): Ecdysteroid ; Imaginal disc ; Drosophila ; Cell line
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Biologie
    Notizen: Summary We have investigated the action of the moulting hormone 20-hydroxy ecdysone (20-HOE) on our leg and wing imaginal disc cell lines. At the morphological level, cells stop dividing and there is some cell death. The remaining cells elongate and aggregate, often producing long processes which form connections between different aggregates. 20-HOE acts within the first one or two days of a passage, at an optimum concentration of 10 ng/ml, this being about 1/100 of the optimum for ecdysone. One cloned wing cell line, C9, has been found to be relatively insensitive to the action of 20-HOE. We have been able to select for resistance to 20-HOE by growing cells in gradually increasing concentrations of hormone followed by passages in hormone-free medium. This has enabled us to isolate a wing cell line C1.8R from its parent cloned line C1.8+. This shows no response to 20-HOE, and cell growth continues even at hormone concentrations as high as 150 ng/ml. We have measured chitin synthesis by the incorporation of radioactive glucosamine into a cell fraction resistant to extensive alkali hydrolysis. The residue was incubated with chitinase, which resulted in a 50% reduction in labelled product. Treatment with 10 ng/ml of 20-HOE dramatically increased chitin synthesis in line C1.8+, but had no effect in the line C1.8R, selected for resistance to hormone.
    Materialart: Digitale Medien
    Standort Signatur Erwartet Verfügbarkeit
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  • 14
    Digitale Medien
    Digitale Medien
    Springer
    Development genes and evolution 202 (1992), S. 49-60 
    ISSN: 1432-041X
    Schlagwort(e): Drosophila ; Delta ; Enhancers ; Suppressors ; Neurogenesis
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Biologie
    Notizen: Summary We have screened for dominant enhancers and suppressors of the wing phenotype associated with two Delta alleles: Dl 9P39, an amorphic allele, and Dl FE32, an antimorphic allele. The interactions of some of the modifiers with Delta are due to haplo-insufficient expression of the corresponding genes. Although not explicitly shown for the remaining cases, we assume that haploin-sufficiency is also the basis for the relationships of these genes to Delta, since no allele specific interactions were observed. The modifiers found define 22 genes with pleiotropic expression, which can be classified into two groups: genes required for wing vein pattern formation and for neurogenesis, and genes which are not required for neurogenesis. Among the genes of the first group, Hairless and Star were previously known to participate in neural development. One further modifier was found which may correspond to a new neurogenic gene. The second group of genes is larger and includes already known loci, e.g., Plexate, blistered, plexus, etc, as well as other previously unidentified genes, which function during wing morphogenesis.
    Materialart: Digitale Medien
    Standort Signatur Erwartet Verfügbarkeit
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  • 15
    Digitale Medien
    Digitale Medien
    Springer
    Development genes and evolution 201 (1992), S. 1-11 
    ISSN: 1432-041X
    Schlagwort(e): Drosophila ; Neurogenesis ; Signals ; Delta ; Notch
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Biologie
    Notizen: Summary The ectodermal germ layer of Drosophila melanogaster gives rise to two major cell lineages, the neural and the epidermal. Progenitor cells for each of these lineages arise from groups of cells, whose elements must decide between taking on either fate. Commitment of the progenitor cells to one of the developmental fates implies two factors. One is intrinsic to the ectodermal cells and determines a propensity to take on neural fate; this factor is probably represented by the products of the so-called proneural genes, which are differentially distributed throughout the ectoderm. The other factor in the cells' decision to adopt one of the two alternative fates is intercellular communication, which is mediated by the products of the so-called neurogenic genes. Two types of interactions, one inhibiting and the other stimulating neural development, have been inferred. We discuss here the assumed role of various neurogenic genes, in particular Notch and Delta, in these processes.
    Materialart: Digitale Medien
    Standort Signatur Erwartet Verfügbarkeit
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  • 16
    Digitale Medien
    Digitale Medien
    Springer
    Development genes and evolution 201 (1992), S. 194-220 
    ISSN: 1432-041X
    Schlagwort(e): Drosophila ; Enhancer trap lines ; Embryogenesis
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Biologie
    Notizen: Summary Embryos of 171 Drosophila lines carrying a P-lacZ insertion on the second or third chromosome were analyzed regarding their pattern of lacZ expression. All lines were selected from a larger screen of about 4000 lines (Bier et al. 1989). Tissue specificity and time of onset of lacZ expression was documented for each line. Thereby, a comprehensive list of markers for the various tissue and cell types of the Drosophila embryo could be assembled. With the help of several P-lacZ lines the development of a number of structures was studied which so far had been described only insufficiently or not at all. In particular, the embryonic origin and early development of the oenocytes, imaginal discs, histoblasts, fat body, dorsal vessel, and perineurial cells was analyzed. Several previously unknown cell types associated with the dorsal vessel, trachea, and epidermis were discovered. By combining data regarding the origin of the different mesodermally derived organs it was possible to generate in some detail a fate map of the mesoderm of the stage 11 Drosophila embryo.
    Materialart: Digitale Medien
    Standort Signatur Erwartet Verfügbarkeit
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  • 17
    Digitale Medien
    Digitale Medien
    Springer
    Cellular and molecular life sciences 48 (1992), S. 623-629 
    ISSN: 1420-9071
    Schlagwort(e): Drosophila ; heat shock ; stress ; heat shock protein ; gene regulation
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Biologie , Medizin
    Notizen: Abstract Major alterations in genetic activity have been observed in every organism after exposure to abnormally high temperatures. This phenomenon, called the heat shock response, was discovered in the fruit flyDrosophila. Studies with this organism led to the discovery of the heat shock proteins, whose genes were among the first eukaryotic genes to be cloned. Several of the most important aspects of the regulation of the heat shock response and of the functions of the heat shock proteins have been unraveled inDrosophila.
    Materialart: Digitale Medien
    Standort Signatur Erwartet Verfügbarkeit
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  • 18
    Digitale Medien
    Digitale Medien
    Springer
    Oecologia 92 (1992), S. 183-187 
    ISSN: 1432-1939
    Schlagwort(e): Drosophila ; Resource exploitation ; Decaying-herbage breeding ; Host choice
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Biologie
    Notizen: Summary The Drosophila fauna of a deciduous flood plain forest rich in undergrowth near the river Isar, close to Munich, Germany, was surveyed in summer 1990. Decaying herbage baits (decay artificially induced) were set out to study the exploitation of that resource by Drosophila. Sixteen plant species belonging to several families dominant in the collecting area were tested. All attracted and produced drosophilid flies. Ten Drosophila species utilized decaying plant material as breeding sites; at least eight of the ten are polyphagous. Decaying stalks and leaves of Angelica sylvestris (Apiaceae) were examined in detail. In the case of the most frequent species of Drosophila attracted to A. sylvestris, the number of adults collected did not correlate with the number of flies emerging from the substrate. This was particularly true of D. limbata and D. phalerata. When oviposition and larval development of D. limbata and D. phalerata on A. sylvestris was tested in the laboratory, the number of offspring per female was the same in both species. The difference between these two species of the quinaria group in the exploitation of A. sylvestris in the field is therefore not due to differential suitability of the substrate.
    Materialart: Digitale Medien
    Standort Signatur Erwartet Verfügbarkeit
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  • 19
    Digitale Medien
    Digitale Medien
    Springer
    Behavior genetics 22 (1992), S. 469-487 
    ISSN: 1573-3297
    Schlagwort(e): courtship ; pheromones ; Drosophila ; apterous ; juvenile hormone ; reproductive development ; sexual behavior
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Biologie , Psychologie
    Notizen: Abstract Theapterous (ap) gene ofDrosophila melanogaster exhibits extreme pleiotrophy: its functioning is essential for life, normal wing structure, juvenile hormone production, female fertility, and normal development of female sexual receptivity. Four mutantap alleles (ap 4,ap 56f,ap c, andap blt) were characterized for three additional phenotypes: male mating success, courtship behavior, and immature male sex appeal (the ability of males to stimulate homosexual cortship). Mating success with mature wild-type virgin females is reduced in males mutant for theap gene, the extreme case beingap 4/ap 4 males, which are behaviorally sterile. Inap mutants, nonwing courtship elements are qualitatively like those ofap +/ap + males. However, the mean rate of nonwing courtship directed toward virgin wild-type females (i.e., the mean temporal frequency of these displays) is reduced in males homozygous forap 4,ap 56f, orap c alleles. In contrast, theap blt allele makes for wild-type rates of nonwing courtship. Immature male sex appeal persists for at least 3 days in males homozygous forap c and, to a lesser extent, inap 56f orap 4 homozygotes;ap blt/ap blt and wild-type males lose immature male sex appeal after 1 day. All three male phenotypes map to theap locus, which is therefore essential for the development of normal levels of male courtship and male mating success and for the timely loss of immature male sex appeal. For each phenotype,ap + is dominant toap alleles making for behavioral abnormalities, with a single exception (for rate of nonwing courtship,ap +/ap c was low). For mating success and frequency of nonwing courtship, each allele pair exhibits at least partial complementation, except forap 4 andap 56f, which fail to complement. For immature male sex appeal,ap c,ap 4, andap 56f fall into the same complementation group. Juvenile hormone production is not correlated with effects on male reproductive behavior.
    Materialart: Digitale Medien
    Standort Signatur Erwartet Verfügbarkeit
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  • 20
    Digitale Medien
    Digitale Medien
    Springer
    Behavior genetics 22 (1992), S. 557-573 
    ISSN: 1573-3297
    Schlagwort(e): Drosophila ; biometrical analysis ; behavior genetics ; genetic analysis ; ss a ; deletion mapping
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Biologie , Psychologie
    Notizen: Abstract The homeotic mutationspineless-aristapedia (ss a ) transforms the aristae into second tarsi. Flies with aSS a phenotype also show extremely positive geotaxis as measured in a Hirsch-type geotaxis maze. Other antennal mutants and flies with their aristae amputated do not show such extreme positive geotaxis. Deletion analysis has comapped the geotaxis effect withSS a in band 89C on the third chromosome. Finally, a biometrical analysis has detected additional genes on the X chromosome that also affects geotaxis.
    Materialart: Digitale Medien
    Standort Signatur Erwartet Verfügbarkeit
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  • 21
    Digitale Medien
    Digitale Medien
    Springer
    Biochemical genetics 30 (1992), S. 159-168 
    ISSN: 1573-4927
    Schlagwort(e): Drosophila ; indirect flight muscle ; tropomyosin ; polymorphism
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Biologie , Chemie und Pharmazie
    Notizen: Abstract We describe polymorphism in aDrosophila indirect flight muscle-specific tropomyosin isozyme, named TnH-34. Three variants of this protein differ in their mobilities as determined by 1-D and 2-D SDS-PAGE. Meiotic mapping places the polymorphism close to, if not within, the structural gene encoding this tropomyosin isozyme. The most likely site of the mutations is within a single C-terminal exon. Flight-testing of different genotypes reveals that this variation in TnH-34 does not affect flight ability. These results suggest that some sequence variation may be tolerated in this section of the protein and correlate with the variability of this protein in different insect species.
    Materialart: Digitale Medien
    Standort Signatur Erwartet Verfügbarkeit
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  • 22
    Digitale Medien
    Digitale Medien
    Springer
    Biochemical genetics 30 (1992), S. 305-315 
    ISSN: 1573-4927
    Schlagwort(e): Drosophila ; diaphorase ; purification ; kinetics ; immunochemical characteristics
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Biologie , Chemie und Pharmazie
    Notizen: Abstract Diaphorase-1 and diaphorase-2 were isolated from twoDrosophila species,D. virilis andD. melanogaster, and purified by gel filtration, affinity chromatography, immunoaffinity chromatography, and ion-exchange chromatography. The molecular weights of both enzymes were the same in each species. The molecular weight of diaphorase-1 was the same under both denaturating and nondenaturating conditions, close to 60,000, indicating a monomeric structure. Sodium dodecyl sulfate (SDS) electrophoresis of the purified diaphorase-2 revealed the presence of a single protein band of 55,000 Da, while the molecular weight of the native enzyme was found to be 67,000. The two diaphorases were further characterized by their pH optima, isoelectric points, and kinetic parameters, and antibodies were raised in rabbits against the purified enzymes fromD. virilis. The antibodies showed no cross-reactions but recognized the corresponding diaphorases inD. melanogaster andD. novamexicana as well asD. virilis. The data obtained confirmed the hypothesis of an independent genetic control of diaphorase-1 and diaphorase-2 inDrosophila.
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  • 23
    Digitale Medien
    Digitale Medien
    Springer
    Biochemical genetics 30 (1992), S. 305-315 
    ISSN: 1573-4927
    Schlagwort(e): Drosophila ; diaphorase ; purification ; kinetics ; immunochemical characteristics
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Biologie , Chemie und Pharmazie
    Notizen: Abstract Diaphorase-1 and diaphorase-2 were isolated from twoDrosophila species,D. virilis andD. melanogaster, and purified by gel filtration, affinity chromatography, immunoaffinity chromatography, and ion-exchange chromatography. The molecular weights of both enzymes were the same in each species. The molecular weight of diaphorase-1 was the same under both denaturating and nondenaturating conditions, close to 60,000, indicating a monomeric structure. Sodium dodecyl sulfate (SDS) electrophoresis of the purified diaphorase-2 revealed the presence of a single protein band of 55,000 Da, while the molecular weight of the native enzyme was found to be 67,000. The two diaphorases were further characterized by their pH optima, isoelectric points, and kinetic parameters, and antibodies were raised in rabbits against the purified enzymes fromD. virilis. The antibodies showed no cross-reactions but recognized the corresponding diaphorases inD. melanogaster andD. novamexicana as well asD. virilis. The data obtained confirmed the hypothesis of an independent genetic control of diaphorase-1 and diaphorase-2 inDrosophila.
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  • 24
    Digitale Medien
    Digitale Medien
    Springer
    Biochemical genetics 30 (1992), S. 77-83 
    ISSN: 1573-4927
    Schlagwort(e): acetylcholinesterase ; insecticide ; resistance ; Drosophila
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Biologie , Chemie und Pharmazie
    Notizen: Abstract Selection of field populations originating from several countries allowed us to isolate 13 strains ofDrosophila melanogaster resistant to parathion.In vitro studies of acetylcholinesterase inhibition by paraoxon have been carried out on purified enzymes: most of the resistant strains harbor an altered acetylcholinesterase. Enzymes with higher resistance levels have been characterized with respect to their cross-resistance toward several insecticides. The patterns obtained have permitted us to group them and to delineate four categories. The existence of four distinct types of protein suggests that several mutations of acetylcholinesterase are responsible for insecticide resistance inDrosophila.
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  • 25
    ISSN: 1573-4927
    Schlagwort(e): Drosophila ; glycerol-3-phosphate dehydrogenase ; restriction map ; duplication ; enzyme activity
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Biologie , Chemie und Pharmazie
    Notizen: Abstract Restriction site variation in a 25-kb region including thesn-glycerol-3-phosphate dehydrogenase (Gpdh) locus has been assessed in 29 single femaleD. melanogaster lines from the Cardwell (Australia, QLD) population. TheGpdh locus was duplicated in about one-third of the lines, although the duplication was incomplete and lacked exons 1 and 2. There was no restriction site variation in the duplicated region. Three insertions were found in the gene region but only one affected GPDH activity. The lines with the duplication had higher levels of GPDH activity and protein amount than did nonduplicated lines. This effect was also observed in lines extracted from two other Australian populations. The duplication is shown to have a similar structure in each population investigated and is also present in populations from China and Africa. It is suggested that the effect of the duplication on GPDH activity, which might be due to structural factors affecting transcription at theGpdh locus, could account for the worldwide distribution of the duplication.
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  • 26
    Digitale Medien
    Digitale Medien
    Springer
    Biochemical genetics 30 (1992), S. 515-527 
    ISSN: 1573-4927
    Schlagwort(e): glutathioneS-transferase ; Drosophila ; cellular detoxification ; pesticide resistance ; insect metabolism
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Biologie , Chemie und Pharmazie
    Notizen: Abstract We have isolated aDrosophila gene,DmGST-2, that encodes glutathioneS-transferase, a homo- or heterodimeric enzyme thought to be involved in detoxification of xenobiotics, including known carcinogens. The encoded protein has a primary sequence that is more similar to mammalian placental and nematode GSTs than that of a previously describedDrosophila GST gene, herein referred to asDmGST-1. We provide a physical map of the gene and show that it specifies at least two mRNAs, measuring 1.9 and 1.6 kb, which differ only in the lengths of their 3′ untranslated regions. Both of the mRNAs are present during all developmental stages.In situ hybridization of theDmGST-2 gene to larval polytene chromosomes places it within the 53F subdivision of chromosome 2, and Southern blotting to chromosomal DNA indicates that the gene has no close relatives within theDrosophila genome. Our results make possible molecular genetic approaches for further elaborating the function of glutathioneS-transferases in insect development and physiology, in the metabolism of plant toxins, and in conferring insecticide resistance.
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  • 27
    Digitale Medien
    Digitale Medien
    Springer
    Theoretical and applied genetics 83 (1992), S. 821-826 
    ISSN: 1432-2242
    Schlagwort(e): Drosophila ; Balancers ; Inversions ; Translocations ; Meiosis
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Biologie
    Notizen: Summary We used a screen for maternally generated late embryonic lethals as a new method for the isolation of inversions that are suitable for the balancing of mutations in Drosophila hydei. The recovery of several inversions by this method demonstrates that female meiosis in D. hydei apparently differs from meiosis in female D. melanogaster, since in D. hydei the defective chromosomes which are generated by a single crossing-over within a paracentric inversion can be recovered via the egg nucleus. In addition, the classic method of crossingover suppression was used in order to isolate more inversions and to improve the balancing capacities of inversions. We succeeded in constructing chromosomes that allow the balancing of mutations on nearly the whole genome of D. hydei. We discuss here whether or not this method is suited for application to other organisms.
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  • 28
    Digitale Medien
    Digitale Medien
    Springer
    Evolutionary ecology 6 (1992), S. 342-351 
    ISSN: 1573-8477
    Schlagwort(e): Drosophila ; polymorphism ; aggregation ; ephemeral patches ; soft selection
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Biologie
    Notizen: Summary Many models have been proposed in which environmental heterogeneity promotes genetic diversity. Such models describe the situation where different phenotypes have different fitness values in different types of patch and are the genetic equivalent of the traditional resource partitioning models in ecology which allow the coexistence of species. Here we construct a different type of cellular model in which polymorphisms in populations ofDrosophila can be maintained without traditional resource partitioning. Parameter values taken from laboratory and field observations represent fungal breedingDrosophila. Some stochasticity is used in the description of the migration between patches. In the model space is divided into a uniform matrix of cells each of which has the potential to contain an ephemeral resource item (fungal fruiting body). Square arenas of up to 400 cells were used. Genotypes arrive at a fresh site, breed (Hardy-Weinberg equilibrium) and lay eggs. The eggs hatch and the larvae compete using the Hassell-Comins competition equations, as if they were three different species. Adult emergents all migrate to an adjacent cell. The aggregation patterns observed in nature are produced using an ‘attraction probability’ where each fly has a chance of moving to the currently most densely populated adjacent patch. This ‘black box’ description of migration produces distribution patterns which are indistinguishable from those seen in wild populations of fungal breedingDrosophila. Results show that the ‘attraction probability’ is the key factor in the maintenance of polymorphism and that even when the competitive advantage of the superior genotype is very great, polymorphisms can be maintained.
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  • 29
    Digitale Medien
    Digitale Medien
    Springer
    Biochemical genetics 30 (1992), S. 159-168 
    ISSN: 1573-4927
    Schlagwort(e): Drosophila ; indirect flight muscle ; tropomyosin ; polymorphism
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Biologie , Chemie und Pharmazie
    Notizen: Abstract We describe polymorphism in aDrosophila indirect flight muscle-specific tropomyosin isozyme, named TnH-34. Three variants of this protein differ in their mobilities as determined by 1-D and 2-D SDS-PAGE. Meiotic mapping places the polymorphism close to, if not within, the structural gene encoding this tropomyosin isozyme. The most likely site of the mutations is within a single C-terminal exon. Flight-testing of different genotypes reveals that this variation in TnH-34 does not affect flight ability. These results suggest that some sequence variation may be tolerated in this section of the protein and correlate with the variability of this protein in different insect species.
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  • 30
    ISSN: 1573-4927
    Schlagwort(e): Drosophila ; glycerol-3-phosphate dehydrogenase ; restriction map ; duplication ; enzyme activity
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Biologie , Chemie und Pharmazie
    Notizen: Abstract Restriction site variation in a 25-kb region including thesn-glycerol-3-phosphate dehydrogenase (Gpdh) locus has been assessed in 29 single femaleD. melanogaster lines from the Cardwell (Australia, QLD) population. TheGpdh locus was duplicated in about one-third of the lines, although the duplication was incomplete and lacked exons 1 and 2. There was no restriction site variation in the duplicated region. Three insertions were found in the gene region but only one affected GPDH activity. The lines with the duplication had higher levels of GPDH activity and protein amount than did nonduplicated lines. This effect was also observed in lines extracted from two other Australian populations. The duplication is shown to have a similar structure in each population investigated and is also present in populations from China and Africa. It is suggested that the effect of the duplication on GPDH activity, which might be due to structural factors affecting transcription at theGpdh locus, could account for the worldwide distribution of the duplication.
    Materialart: Digitale Medien
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  • 31
    ISSN: 1617-4623
    Schlagwort(e): Drosophila ; Muscle proteins ; Paramyosin ; Leucine zippers ; Differential polyadenylation
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Biologie
    Notizen: Summary Several cDNA clones encoding the complete Drosophila paramyosin sequence, including two potential polyadenylation sites, have been obtained. Southern analysis and in situ hybridization to polytene chromosomes indicate that in Drosophila the paramyosin gene is single copy, located on the left arm of the third chromosome at region 66D14. Northern analyses show predominantly two different RNAs which are the products of the choice between the two alternative polyadenylation sites. The two species begin to be synthesized around 10 h of development when embryonic muscles are formed, expression peaking at the end of embryogenesis. The protein is first expressed at germ band shortening in association with muscle precursor cells. A second maximum of paramyosin RNA expression occurs at late pupal stages when the higher molecular weight form becomes more abundant. In young adults this species becomes the main transcript detected. The 102 kDa polypeptide sequence is highly similar to that of Caenorhabditis elegans paramyosin. The protein has a central α-helical coiled-coil rod, organized in 29 groups of four typical seven-residue repeats and flanked by two short non-α-helical regions. Several leucine zippers are located on the hydrophobic face of the α-helix in paramyosin which, together with disulfide bonds between cysteines, are probably involved in the stabilization of the dimer. The structural and functional properties of Drosophila paramyosin deduced from the sequence are compared with those of known invertebrate myosins and paramyosins.
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  • 32
    Digitale Medien
    Digitale Medien
    Springer
    Molecular genetics and genomics 235 (1992), S. 441-449 
    ISSN: 1617-4623
    Schlagwort(e): Drosophila ; Gene regulation ; Transcription ; Transposable element
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Biologie
    Notizen: Summary Two spontaneous mutations of rudimentary, the gene encoding the first steps of de novo pyrimidine biosynthesis in Drosophila, are suppressed by mutant alleles of the suppressor of Hairy-wing locus. This interaction differs from typical su(Hw) suppression in that neither rudimentary allele is associated with an insertion of the gypsy retrotransposon. One allele, r sP1, appears to be a point mutation. Adult r sP1 homozygous females accumulate substantially less 7.3 kb rudimentary transcript than do wild-type females. The other allele, r sP2, is an insertion of an mdg3 retrotransposon in the sixth exon of rudimentary and in the opposite transcriptional orientation. This insertion divides the rudimentary locus into two separate, yet functional, transcription units by truncating transcription from the rudimentary promoter and promoting transcription of downstream rudimentary sequences. Phenotypic suppression of both r sP1 and r sP2 by mutant alleles of the suppressor of Hairy-wing locus correlates with enhanced levels of the r sP1 and r sP2 transcripts.
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  • 33
    Digitale Medien
    Digitale Medien
    Springer
    Molecular genetics and genomics 235 (1992), S. 213-220 
    ISSN: 1617-4623
    Schlagwort(e): Phosphoglycerate kinase ; Drosophila ; Nucleotide sequence ; Glycolysis
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Biologie
    Notizen: Summary The gene that encodes phosphoglycerate kinase in Drosophila melanogaster (Pgk) has been isolated and characterized. There is a single copy of Pgk in the Drosophila genome located at cytogenetic position 23A1-2. Transcripts of Pgk are 1.6 kb long and are found during development with a profile similar to the expression pattern of other genes of the glycolytic pathway. There are substantial amounts of maternal transcript in early embryos which decline in abundance until mid-embryogenesis when transcript levels increase; levels remain high, during larval stages, fall during pupariation and rise again at emergence. The nucleotide sequence of the Pgk gene reveals two small introns, one of which is at a position identical to the site of an intron found in Pgk genes from other organisms. The Pgk gene has no TATA box in the region of transcription initiation and has multiple transcription initiation sites that are closely spaced within 110 nucleotides of the translation start site.
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  • 34
    ISSN: 1617-4623
    Schlagwort(e): Dosage compensation ; LSPI-α ; L12 ; Drosophila
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Biologie
    Notizen: Summary The X-linked geneLSPI-α ofDrosophila melanogaster, expressed in the third larval instar, does not exhibit dosage compensation at its normal locus but does compensate when it is relocated to ectopic sites on the X chromosome. A transcription unit designatedL12, which is active in the second larval instar and capable of encoding a putative protein of 28.5 kDa, lies immediately downstream fromLSPI-α. We have determined thatL12 is dosage compensated by measuring the steady-state level of its transcript in male and female larvae. The difference in response of these two adjacent genes should be taken into consideration when models of the mechanism of dosage compensation are formulated.
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  • 35
    ISSN: 1617-4623
    Schlagwort(e): Antibacterial ; Digestion ; Drosophila ; Gene family ; Lysozyme
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Biologie
    Notizen: Summary As part of a study of the genes involved in antibacterial defense in Drosophila melanogaster, we have isolated genomic clones harboring a family of chicken-type lysozyme genes, using a lepidopteran lysozyme cDNA as probe. The locus was mapped to the cytological location 61F1-4 on the third chromosome and two of the genes at this locus, LysD and LysP, were analyzed in detail. In contrast to the bacteria-induced lysozymes in the hemolymph of many insects, the transcription levels of both Drosophila genes decrease after bacterial injections into the hemocoel. Apparently, these gene products, like the specifically adapted lysozymes in mammalian foregut fermenters, have been recruited for the digestion of bacteria present in fermenting food. The LysD gene is expressed in an anterior section of the midgut during all feeding stages of development in both larvae and adults. The LysP gene is only active in the adult where it is expressed in the salivary glands. The transcription units for both genes are very compact and they lack introns. Lysozyme D is unusual in that it is predicted to have an acidic isoelectric point whereas lysozyme P appears to be a typical basic lysozyme.
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  • 36
    Digitale Medien
    Digitale Medien
    Springer
    Genetica 86 (1992), S. 1-11 
    ISSN: 1573-6857
    Schlagwort(e): Drosophila ; transposons ; mobility ; inbreeding
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Biologie
    Notizen: Abstract The stability of the elements of eleven transposon families (412, B 104, blood, 297, 1731, G, copia, mdg 4, hobo, jockey and I) has been compared by the Southern technique among individuals of a Drosophila line that has been subjected to 30 generations of sister sib matings. The 412, B104, blood, 297, 1731 and G elements appear stable. Heterochromatic copia and hobo elements and euchromatic I elements appear highly polymorphic. In addition, copia, mdg 4, jockey and I elements undergo an instability resulting in significant variations in relative intensity among autoradiographic bands. The extent of the polymorphisms detected strongly suggests de novo rearrangements of transposable elements.
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  • 37
    Digitale Medien
    Digitale Medien
    Springer
    Genetica 86 (1992), S. 37-46 
    ISSN: 1573-6857
    Schlagwort(e): Mariner ; Drosophila ; molecular evolution ; transposable element
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Biologie
    Notizen: Abstract The population biology and molecular evolution of the transposable element mariner has been studied in the eight species of the melanogaster subgroup of the Drosophila subgenus Sophophora. The element occurs in D. simulans, D. mauritiana, D. sechellia, D. teissieri, and D. yakuba, but is not found in D. melanogaster, D. erecta, or D. orena. Sequence comparisons suggest that the mariner element was present in the ancestor of the species subgroup and was lost in some of the lineages. Most species contain both active and inactive mariner elements. A deletion of most of the 3′ end characterizes many elements in D. teissieri, but in other species the inactive elements differ from active ones only by simple nucleotide substitutions or small additions/deletions. Active mariner elements from all species are quite similar in nucleotide sequence, although there are some-species-specific differences. Many, but not all, of the inactive elements are also quite closely related. The genome of D. mauritiana contains 20–30 copies of mariner, that of D. simulans 0–10, and that of D. sechellia only two copies (at fixed positions in the genome). The mariner situation in D. sechellia may reflect a reduced effective population size owing to the restricted geographical range of this species and its ecological specialization to the fruit of Morinda citrifolia.
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  • 38
    ISSN: 1573-6857
    Schlagwort(e): Drosophila ; transposons ; mobility ; cultured cells
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Biologie
    Notizen: Abstract The genomic distribution and the number of elements of eleven transposon families have been compared by the Southern technique between permanent cultured cells, larval salivary glands and the brains and whole flies of an inbred Drosophila line (inb-c) from which the cells were established. In cultured cells, changes in restriction patterns consistent with various types of rearrangements such as amplification, transposition and excision of the elements of copia, 1731, 412, 297 and mdg-4 transposon families are detected whereas B 104, G and blood elements appear stable. In previous reports these rearrangements were not detected among individuals of the inb-c line or among samples of somatic tissues, or in samples spanning years of maintenance of cultured cells. Hence, we believe that they have been induced de novo during the passage to the cell culture.
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  • 39
    Digitale Medien
    Digitale Medien
    Springer
    Genetica 86 (1992), S. 67-84 
    ISSN: 1573-6857
    Schlagwort(e): Drosophila ; population genetics ; transposable elements
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Biologie
    Notizen: Abstract This paper is an attempt to bring together the various, dispersed data published in the literature on insertion polymorphism of transposable elements from various kinds of populations (natural populations, laboratory strains, isofemale and inbred lines). Although the results deal mainly with Drosophila, data on other organisms have been incorporated when necessary to illustrate the discussion. The data pertinent to the regions of insertion, the rates of transposition and excision, the copy number regulation, and the degree of heterozygosity were analysed in order to be confronted with the speculations made with various theoretical models of population biology of transposable elements. The parameters of these models are very sensitive to the values of the transposable element characteristics estimated on populations, and according to the difficulties of these estimations (population not at equilibrium, particular mutations used to estimate the transposition and excision rates, trouble with the in situ technique used to localize the insertions, undesired mobilization of TEs in crosses, spontaneous genome resetting, environmental effects, etc.) it cannot be decided accurately which model better accounts for the population dynamics of these TEs. Tendencies, however, emerge in Drosophila: the copia element shows evidence for deficiency of insertions on the X chromosomes, a result consistent with selection against mutational effects of copia insertions; the P element repartition does not significantly deviate from the neutral assumption, in spite of a systematic copy number of insertions higher on the X than on the autosomes. Data on other elements support either the neutral model of TE containment, neither of the two models, or both. Prudence in conclusion should then be de rigueur when dealing with such kind of data. Finally the potential roles of TEs in population adaptation and evalution are discussed.
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  • 40
    Digitale Medien
    Digitale Medien
    Springer
    Genetica 87 (1992), S. 1-6 
    ISSN: 1573-6857
    Schlagwort(e): Temperature ; splicing mechanism ; mammals ; Drosophila ; turtles
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Biologie
    Notizen: Abstract Sex determination and differentiation are inherently fascinating to both layperson and geneticist. Major advances have accelerated interest in the molecular genetic events mediating these processes in nematodes, flies, mice and humans. Far less attention has been paid to those organisms, particularly reptiles, where sex is determined by environmental cues. However, recent experimental evidence suggests that the two modes of sex determination may not only share common genetic elements, but may also be regulated by similar mechanisms. We argue that the ability to manipulate sex by temperature provides a particularly suitable model for exploring the molecular basis of this fundamental biological process.
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  • 41
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 41 (1992) 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
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  • 42
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 41 (1992), S. 1-2 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
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  • 43
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 41 (1992), S. 3-3 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
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  • 44
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 41 (1992), S. 5-5 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
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  • 45
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 41 (1992), S. 7-14 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
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  • 46
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 41 (1992), S. 43-52 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The Heisenberg spin Hamiltonian for a collection of N spin-1/2 sites is viewed, as favored by Professor Matsen, to be an element of the group algebra of the symmetric group SN. Several computationally tractable, variational group-algebraic approximations for the finite-temperature density matrix are made so as to minimize the Gibb's free-energy functional. Relations to previous quite differently motivated approximations are identified, though improvements are noted with the present approach.
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  • 47
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 41 (1992), S. 15-42 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: We define the algebrant, a mathematical generalization of the determinant, the immanant, the permanent, and the Schur functions. Algebrants are classified as multilinear matrix functions or multicomponent symmetrized tensors. In applications, such as N-electron quantum mechanics, where extensive computation is required, it is vital to reduce computational effort, e.g., the well-known N-factorial problem. We derive certain mathematical properties that can be incorporated in efficient computing algorithms for algebrants. Foremost is our “elimination theorem,” which allows (in important special cases) zeros to be introduced into an algebrant in close analogy with Gaussian elimination for determinants. Savings accruing from such elimination can be substantial. We show examples from Matsen's spin-free quantum chemistry where elimination effectively removes the N-factorial problem that has hitherto stifled possible applications.
    Zusätzliches Material: 1 Ill.
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  • 48
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 41 (1992), S. 53-75 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The geometric phase of quantum mechanics is introduced, and its physical effects are then studied in the context of molecular physics. By performing the most general Born-Oppenheimer procedure, we show how gauge groups appear in the study of molecules. This method is then applied to the doubly degenerate Λ-levels of a diatomic molecule. The resulting dynamics for the slow angular motion of the dumbbell is equivalent to that of a Dirac monopole.
    Materialart: Digitale Medien
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  • 49
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 41 (1992), S. 77-88 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The use of algebraic methods in molecular structure is briefly reviewed. The fundamental algebra, G ≡ U(4), of rotation-vibration spectra is introduced and its implications on spectra of di-, tri-, and polyatomic molecules are discussed.
    Zusätzliches Material: 2 Ill.
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  • 50
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 41 (1992), S. 147-151 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Explicit expressions for the eigenvalues of the class sums [(p)(1)n-p]n, p = 2, 3,…,14, of the symmetric group Sn are presented. Partial results are given for the eigenvalues corresponding to arbitrary p.
    Zusätzliches Material: 1 Tab.
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  • 51
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 41 (1992), S. 105-116 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: A multilevel circulant is defined as a graph whose adjacency matrix has a certain block decomposition into circulant matrices. A general algebraic method for finding the eigenvectors and the eigenvalues of multilevel circulants is given. Several classes of graphs, including regular polyhedra, suns, and cylinders can be analyzed using this scheme.
    Zusätzliches Material: 11 Ill.
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  • 52
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: A detailed exposition of spin-spin operator matrix elements is presented in the context of the graphical unitary group approach (GUGA) to atomic and molecular physics and quantum chemistry. A compendium of subgraph types and formulae is given. Aspects of computer implementation within the structure of the Columbus CI programs is discussed.
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  • 53
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 41 (1992), S. 117-146 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: A detailed algorithm is described that enables an implementation of a general valence bond (VB) method using the Clifford algebra unitary group approach (CAUGA). In particular, a convenient scheme for the generation and labeling of classical Rumer-Weyl basis (up to a phase) is formulated, and simple rules are given for the evaluation of matrix elements of unitary group generators, and thus of any spin-independent operator, in this basis. The case of both orthogonal and nonrothogonal atomic orbital bases is considered, so that the proposed algorithm can also be exploited in molecular orbital configuration interaction calculations, if desired, enabling a greater flexibility for N-electron basis-set truncation than is possible with the standard Gel'fand-Tsetlin basis. Finally, an exploitation of this formalism for the VB method, based on semiempirical Pariser-Parr-Pople (PPP)-type Hamiltonian and nonorthogonal overlap-enhanced atomic orbital basis, and its computer implementation, enabling us to carry out arbitrarily truncated or full VB calculations, is described in detail.
    Zusätzliches Material: 3 Ill.
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  • 54
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 41 (1992), S. 163-185 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The statistical state space is discussed in terms of the geometry of normed real vector spaces with particular reference to the novel concept of direction distance. Specialization to the geometry of the measure cone and the correspondingly specialized concept of mixing distance suggest strong mutual relationship as is shown subsequently in physically required generality. Thereby, the phenomenon of irreversibility attains an interpretation that seems to be the canonical mathematical background for classical and nonclassical statistical physics.
    Zusätzliches Material: 1 Ill.
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  • 55
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 41 (1992), S. 187-211 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The freeon tensor product basis provides a rapid method for the evaluation of matrix elements in the unitary group formulation of quantum chemistry. The method employs fast transformations between the Gel'fand and freeon tensor product basis.
    Zusätzliches Material: 3 Ill.
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  • 56
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 41 (1992), S. 153-162 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The configuration interaction (CI) method where the efficiency of the generators of the unitary group is most fully exploited is the internally contracted multireference CI method. In the most recent version of this method the semi-internal configurations were kept uncontracted, which means that the number of configurations can still be quite large. In the present study the necessary formulas are derived for the case where the semi-internal states are also contracted. The highest density matrix that appears in these formulas is of order 5, and the computational treatment of this large matrix is discussed in detail.
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  • 57
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 41 (1992), S. 213-242 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Some problems in elementary geometry are approached from the point of view of linear algebra and generalized to the theory of linear spaces of finite or infinite dimensions having a positive definite binary product. The angle ω between two elements of the linear space is defined from the concept of length by means of the cosine-theorem. A rotation is then defined as a special case of a unitary transformation moving all elements the same angle ω, except that under certain circumstances, some elements may stay invariant. In the former case, one speaks of a rotation around an “external axis,” and in the latter case, of a rotation around an “internal axis” defined by the invariant elements. It is shown that the finite rotations U of both types may be expressed in the simple exponential form U = exp(iωm), where the “generator” m in the former case is an operator satisfying the relation m2 = 1, and in the latter case, m3 = m. The structure of the group of finite rotations in the former case is clarified in some detail. As an illustration of the theory, some applications to the three- and two-dimensional spaces as well as to the theory of spin are given. The coupling between the ordinary three-dimensional rotations and the spinor transformations is considered in somewhat greater detail.
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  • 58
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 41 (1992) 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
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  • 59
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 41 (1992), S. 243-255 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The vertical ionization potentials of model hydrogen chains have been calculated, in the framework of STO-3G and 4-31G bases, at the second-order level of the many-body Green's function theory. Compared to the second-order many-body perturbation theory, this approach provides a qualitative description of trends observed with orbital relaxation, pair removal, and pair relaxation effects when studying oligomeric systems of increasing size with varying bond length.
    Zusätzliches Material: 6 Ill.
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  • 60
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 41 (1992), S. 257-271 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: In the framework of our study of the changes of the electric polarizability upon substituting heteroatomic linkages in conjugated hydrocarbon backbones, we have been led to examine the relative stability of eight compounds isoelectronic to the all-trans octatetraene using the Cox and Pilcher concept of stabilization energy (SE), SE = ΔHa - ΣNABEAB, where ΔHa is the heat of atomization of the species under consideration and the EAB's are bond-energy terms. Full geometry optimizations at the 4-31G level have been performed to obtain the equilibrium geometries needed to deduce reliable semiempirical heats of formation from appropriate isodesmic processes. Some of the compounds containing the — CH=N— and — N=N — groups have electric polarizabilities and stabilization energies comparable to octatetrene.
    Zusätzliches Material: 1 Ill.
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  • 61
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 41 (1992), S. 281-292 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The effects of the basis-set size on many-body energy expansion in Linn+F- clusters are investigated and correlated with previously reported values on Linn+Cl- analogs. Coulomb and non-Coulomb energies in Linn+F- at different configurations are also examined. Although at the minimal STO-3G basis Vna(3, 4) and Vna(4, 4) nonadditivity terms were the smallest in the D3h configuration, they were the largest at the extended 6-311 ++G basis. V(m, n) terms where m = n ≥ 3 were found to be playing a small role in the chemistry and physics of Linn+F- clusters compared with V(3, n) terms in Linn+Cl- clusters.
    Zusätzliches Material: 6 Tab.
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  • 62
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 41 (1992), S. 273-279 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Even in a finite-size system, the vibronic interaction acts as the attractive force to bind a pair of electrons. For small-size systems, the electron repulsion overwhelms the vibronic attraction. As the size of the system becomes large, the electronic repulsion diminishes to zero in proportion to the volume of the system, whereas the vibronic attraction (1) grows to infinity for a one-dimensional system, (2) converges to a finite value for a two-dimensional system, and (3) diminishes to zero for a three-dimensional system. Even for a three-dimensional system, the vibronic attraction diminishes much slower than does the electronic repulsion. This brings about a concept of the critical size for an any-dimensional system, over which size the vibronic attraction overwhelms the electronic repulsion, thereby creating purely attractive interaction for a pair of electrons, which may lead to superconductivity.
    Zusätzliches Material: 1 Ill.
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  • 63
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 41 (1992), S. 327-337 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: An analysis of the quality of a given basis set is presented in terms of the three fundamental parts of total energy. This analysis clearly displays three types of error occasionally present in the components of total energy. As an illustration of the application of these concepts, several STO and Gaussian basis sets for the Ni atom are analyzed.
    Zusätzliches Material: 3 Ill.
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  • 64
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 41 (1992), S. 293-310 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The electrode potential of 2,3-dicyanobenzoquinone in aqueous solution has been calculated relative to parabenzoquinone using a thermodynamic cycle approach that includes accurate gasphase ab initio calculations and calculation of differences in free energies of hydration using the free-energy perturbation method. The discrepancy between the calculated and experimental electrode potential is disappointingly large (99 mV) compared to previous studies using this approach. This, along with the experimental evidence, suggests that the experimental value itself is too large and that theoretical approaches may indeed be as reliable as experimental ones for determining redox properties of molecules such as 2,3-dicyanobenzoquinone. In the light of this discrepancy we have examined the variation of the results with the basis set, inclusion of electron correlation and changes in the parameters used in the molecular dynamics free-energy simulations. The results are shown to be dependent upon the torsional parameters and especially dependent upon the basis set or semiempirical method used to obtain the electrostatic potential-derived charges. The best charge set was determined using the ab initio criteria of completeness - as far as it can be applied to large molecules - and also by studying the effect of hydration on these charges. This was done by allowing the solvent to perturb the wave function prior to the electrostatic potential determination. Thus, 3-21G and 6-31G* basis sets were found to give satisfactory results. Similar results were obtained using semiempirical and ab initio geometries.
    Zusätzliches Material: 2 Ill.
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  • 65
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 41 (1992), S. 311-325 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: We derived the necessary conditions to which the vector coupling coefficients (VCC) amn(u) and bmn(u) describing atomic L,S-multiplets of the configurations dN (1 ≤ N ≤ 9), should satisfy. Special attention is paid to the states of non-Roothaan type for which VCC depend on the choice of degenerate d-orbitals basis set determined within the accuracy up to an orthogonal transformation u. It is shown that for such states the direct sum of matrices ‖amn(u)‖ and ‖bmn(u)‖ must be the non-symmetric matrix. Obtained VCC were used for the ab initio calculations (basis set (14s9p5d)/[8s4p2d] from [15]) on first-row transition atoms (from Sc to Cu) to compare to similar calculations [16], in which the Peterson's VCC have been used, and with calculations [15] carried out by the atomic SCF program [4] as well.
    Zusätzliches Material: 4 Tab.
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  • 66
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 41 (1992), S. 339-357 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The modified and extended version of the Neumann expansion of the interrelectronic distance function riju for u = -1, 0, 1, 2, using the set of orthogonal polynomials normalized to unity, is presented. This expansion has been utilized to obtain analytical expressions for evaluating two-center two- and three-electron integrals in the Slater orbital basis occurring if variational correlated functions are used.
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  • 67
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 41 (1992), S. 383-384 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Zusätzliches Material: 1 Tab.
    Materialart: Digitale Medien
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  • 68
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 41 (1992), S. 371-379 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: An adiabatic reaction path for hydrogen abstraction from methane by methyl is computed by quantum chemical methods and then symmetrized by properly defining the reaction coordinate. The theoretical barriers are then fitted with the barriers defined by the parabolic and Eckart functions. Rate constants for the hydrogen and deuterium-abstraction processes via tunneling at low temperatures are then computed.
    Zusätzliches Material: 4 Ill.
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  • 69
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: This article is concerned with the construction of the general algorithm for evaluating two-center, two- and three-electron integrals occurring in matrix elements of one-electron operators in the basis of variational correlated functions. This problem has been solved here in prolate spherical coordinates, using the modified and extended form of the Neumann expansion of the interelectronic distance function rkij derived in Part I of this series for k = -1, 0, 1, 2. This work expands the method proposed by one of us in the preceding paper for integrals of the types mentioned above. The results of numerical calculations for different types of the two- and three-electron integrals are presented. The problem of convergence of the proposed procedures used is also discussed.
    Zusätzliches Material: 5 Tab.
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  • 70
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 41 (1992), S. 381-382 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Zusätzliches Material: 1 Tab.
    Materialart: Digitale Medien
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  • 71
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 41 (1992), S. 385-385 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
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  • 72
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 41 (1992) 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
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  • 73
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 41 (1992), S. 387-397 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: We review a formalism introduced by Fix and Heiberger in 1972 for solving the generalized (or nonorthogonal) eigenvalue problem for ill-conditioned symmetric matrices and we discuss its application in quantum chemistry. A few examples dealing with the calculation of high Rydberg orbitals are presented.
    Zusätzliches Material: 3 Tab.
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  • 74
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 41 (1992), S. 421-435 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The recently developed inclusion of the spin-orbit interaction into the quasi-relativistic version of the MSXα method has been applied to the ThX4:Pa4+ (X ≡ Cl, Br) doped system. A new interpretation of the optical spectrum is given.
    Zusätzliches Material: 4 Ill.
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  • 75
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 41 (1992), S. 413-419 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Ab initio MRD-CI calculations using a basis set of near Hartree-Fock quality have been carried out to calculate the ground-state electronic structure of S2N+, S2N, and S2N- and the ionization potential, electron affinity, and vertical electronic spectrum of S2N. At the highest level of theory (estimated full CI or FCI), S2N+ is predicted to have a linear structure with r(N—S) = 1.51 Å. For S2N and S2N-, the minimum in energy at the FCI level corresponds to a quasi-linear [with a barrier height to linearity of about 2.0 kcal mol-1, ] and a bent structure , respectively. The adiabatic/vertical ionization potential and electron affinity of S2N are predicted to be 7.26/7.82 and 1.60/0.79 eV, respectively. Of the several electronic transitions in S2N considered, the ones with the excitation energy of 1.87 eV (X2 A1 → 2B2) and 2.87 eV (X2A1 → 2B2) are somewhat intense (ƒ = 0.005 and 0.002) and likely to be observed.
    Zusätzliches Material: 1 Ill.
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  • 76
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 41 (1992), S. 489-496 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Using simple physical arguments, a local spin-polarized exchange potential, Vxσ, is constructed from the single-particle Hartree-Fock (HF) potentials (generalized Slater method) that reduces to the usual Kohn-Sham (KS) result in the uniform gas limit. Numerical results for 10 closed subshell atoms demonstrate that the total energy calculated employing this Vxσ is closer to the exact KS results than those of other standard exchange approximations with electron densities and highest occupied orbital eigenvalues that closely approximate the HF results.
    Zusätzliches Material: 3 Ill.
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  • 77
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 41 (1992), S. 475-488 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The vibronic interaction in an (A)2N chain (e.g., polyacetylene) has been studied within the Hückel framework. A Hückel framework scheme for calculating the parameters of molecular dynamic structure, i.e., the linear and quadratic orbital vibronic constants (OVCs), has been presented. Selection rules for the OVCs in this scheme have been obtained and discussed by using graph theory and group theory, under various boundary conditions. A Hückel noncoupling rule has been concluded and discussed. The dimerization of polyacetylene has then been discussed based on the molecular dynamic structure. It has been shown that for a finite undoped (A)2N chain the occupied orbital energy εn at the unified configuration has a negative slope in direction of Q2n. As a result, there exists a net Hellmann-Feynman force leading to dimerization. When the chain length goes to infinity, the slopes and forces tend to zero. However, a significant negative curvature in potential surface may occur in the direction of Q2n, due to the two-phonon coupling of the π-electrons, which could also induce the dimerization. These can be interpreted as the results of the hidden C4N+2 symmetry and the imaginary degeneracy in an (A)2N chain, according to the graph theory for molecular orbitals. Thus, the dimerization of an (A)2N chain actually destroys its hidden symmetry of C4N+2 and reduces its imaginary degeneracy.
    Zusätzliches Material: 5 Ill.
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  • 78
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 41 (1992), S. 497-516 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Recently, some cyclopenta-fused polyaromatic hydrocarbons, an environmentally relevant subclass of chemicals, have been shown to have carcinogenic activity in animals. It has been suggested that benz[l] aceanthrylene (I), an active member of this subclass with a gulf region, has a trans dihydrodiol metabolite that is nonplanar and has two distinct spatial configurations. We have used MMP2(85) and AM1 to investigate the three-dimensional structure of this dihydrodiol and other similar derivatives of (I) and have found that although (I) is somewhat nonplanar the relevant derivatives are all nearly planar. Further, we have computed potential functions for the bending of the angular ring in the gulf region using MMP2(85), AM1, and ab initio computed energies for AM1 spatial configurations and find that these molecules all have only a single potential minimum. We have performed the same calculations for benzo[c]phenanthren and its 1,12 dimethyl derivative, molecules with a similar gulf region for which crystallographic data exists. In agreement with that data, we find that two distinct spatial configurations exist separated by significant barries. The differences between the results generated by the three different methods of computation will be discussed.
    Zusätzliches Material: 8 Ill.
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  • 79
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 41 (1992), S. 517-524 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The density of states is calculated for a random distribution of donor-pairs of hydrogenlike impurities in three- and two-dimensional systems. Recent investigations of the hydrogen molecule in the alternant-molecular-orbital approximation are here extended. We found that the lowest excited state 1Σu (i.e., H+H-), which is optically connected to the ground state, plays a relevant role in the absorption spectra of semiconductor systems.
    Zusätzliches Material: 8 Ill.
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  • 80
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 41 (1992) 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
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  • 81
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 41 (1992), S. 525-525 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
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  • 82
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: A regional density-functional theory is formulated and applied to the study of ground-state electron redistributions during the course of a chemical reaction. If for a given increment of the reaction process, accumulation of electrons occurs in a certain region of space, then it is called the dynamic acceptor region, denoted by P. The complement is called the dynamic donor region, denoted by Q. The regional energy itself is determined as a unique functional of the electron density of the total system. The regional transfer potentials are defined in such a way that they add to give the total chemical potential, and their values along the reaction coordinate are found to be different between P and Q. The difference between the regional transfer potentials is shown to provide the driving force for electron transfer from Q to P. A characteristic coordinate for following electron transfer and an associated excitation potential are introduced. The excitation potential is a measure of regional virtual excitation due to regional interactions. The regional transfer potential gives the local character of electron transferability, while the excitation potential gives the global character. The theory encompasses the concepts of regional hardness and softness and sheds light on the HSAB principle.
    Zusätzliches Material: 4 Ill.
    Materialart: Digitale Medien
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  • 83
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 41 (1992), S. 557-579 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Potential energy surfaces can be classified into combinatiorial equivalence classes, based on their partitioning into catchment regions. Two classification theorems are proven: one for reaction spheres and another for reaction tori. A method for constructing all possible equivalence classes of reaction spheres and reaction tori is presented. As illustration of the general results, it is shown that not all the two-dimensional reaction spheres are combinatorially equivalent to polyhedra in the three-dimensional Euclidean space. As examples, several reaction spheres are calculated by using the RHF method at the 3-21G* level, describing the interactions between a series of polyatomic ions and H+. The calculations show that the potential energy surface of the CO32- …H+ interaction, combinatorially equivalent to that of the NO-3 …H+ interaction, is not combinatorially equivalent to any polyhedron in 3-space; however, the combinatorially different potential energy surface of the PO43- … H+ interaction is equivalent to a polyhedron in 3-space. The topological classification scheme is proposed for the study of similarities between various families of chemical reactions.
    Zusätzliches Material: 10 Ill.
    Materialart: Digitale Medien
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  • 84
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 41 (1992), S. 581-590 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The requirements of variational freedom of electron group functions and their spatial separation are basic statements of the group functions method as they are necessary for taking into account the intragroup electron correlation while neglecting the intergroup one. But these requirements seem to be inconsistent with one another. This contradiction can be removed using the notion of antisymmetrical annulment of many-electron functions introduced in the present work. The transformation of group functions (GF) by means of functions antisymmetrically annulling (ASA) other GF's is proposed that does not affect the whole system's wave function but can be used for localizing GF's. The problem of construction of a function \documentclass{article}\pagestyle{empty}\begin{document}$ \tilde \Phi $\end{document} ASA a given Φ can be reduced to solving a system of linear algebraic equations. A sufficient condition of existing of nontrivial \documentclass{article}\pagestyle{empty}\begin{document}$ \tilde \Phi $\end{document} is obtained.
    Zusätzliches Material: 1 Tab.
    Materialart: Digitale Medien
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  • 85
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 41 (1992), S. 591-598 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The addition reactions between HO2 and propene leading to the radical intermediates CH3CHCH2OOH and CH3CHOHCH2 have been studied by ab initio molecular orbital calculations using a 6-31G* basis set and including electron correlation through fourth-order Møller-Plesset calculations. The intermediates are predicted to have energies of about 5 kcal/mol below the total reactant energies, the complex resulting from the HO2 attack on the central carbon of propene being slightly preferred. The activation energies for the addition to the terminal carbon and the central carbon are predicted to be 8.5 and 8.0 kcal/mol, respectively, at the highest level of calculation [MP4(SDTQ)] with corrections for spin contamination. Spin contamination corrections are found to be very important in the calculation of these values. Referring to previous calculations at the same level for the addition of HO2 to ethylene [12], we assume that the addition step is the rate-determining one in the reaction leading to HO and propene oxide. The observed activation energy for this reaction, 14.2 kcal/mol [2], is significantly higher than the predicted one for the addition step. The discrepancy found, 6.2 kcal/mol, is virtually the same as the one encountered in the ethylene case, 6.6 kcal/mol [12]. The barrier to intramolecular hydrogen migration leading to the intermediate radical CH2CH2CH2OOH is found to be 42.6 kcal/mol at the highest level of calculation. Spin contaminiation corrections are not important for this energy.
    Zusätzliches Material: 1 Ill.
    Materialart: Digitale Medien
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  • 86
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 41 (1992), S. 599-611 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The electronic influence of the matrix on several adsorption sites of the CO/Ni—Cu(110) system has been studied using a semiempirical molecular orbital calculation. A negative ligand effect of a copper matrix on monometallic nickel sites and a less important ligand effect of a nickel matrix on copper sites have been found and explained in base on the electronic structure. Bridge nickel-copper sites show an intermediate negative ligand effect within a Cu matrix. The results of the theoretical calculation are compared with the available experimental data.
    Zusätzliches Material: 5 Ill.
    Materialart: Digitale Medien
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  • 87
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 41 (1992) 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
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  • 88
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 41 (1992), S. 613-635 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: A further step is made in investigating the zero-point vibrational energies En (or the total pielectron energies En for the case of alternant hydrocarbons) of lineraly extended system B—An—B′ having n repeating identical moieties. By an approach using the aspects of form and general topology, an integral representation αint of a fundamental functional α, where α(ϕ) = limn→∞ (En(ϕ)/n), has been established, which enables one to treat these energies quantitatively in a unified manner.
    Materialart: Digitale Medien
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  • 89
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 41 (1992), S. 637-651 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Experimental and computational results from the study of positive and negative ions in solution are presented. The importance of short-range interactions between ion and solvent is studied with regard to core ionization of the ion. Exchange repulsion is found to be a significant factor in the interpretation of data for both cations and anions. Experimental results are presented for the core ionization of the OH- ion in solution. The data show a strong similarity with corresponding data for the F- ion, resulting in a large negative solvation energy for the final core hole state. The Be2+ ion shows large solvation energies for both ground- and core-ionized states, which is interpreted as due to charge transfer effects between solvent and ion.
    Zusätzliches Material: 7 Ill.
    Materialart: Digitale Medien
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  • 90
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 41 (1992), S. 667-672 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: It is an empirically established fact that the total π-electron energy (E) of benzenoid hydrocarbons is a linear function of the number of Kekulé structures (K). A general class of approximate formulas for E is shown to exhibit the required linear dependency on K. The condition for this is that the highest occupied molecular orbitals (MOS) are nondegenerate and well separated from the second highest occupied MOS.
    Materialart: Digitale Medien
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  • 91
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 41 (1992), S. 673-686 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: A Sturmian basis set is a set of solutions to the Schrödinger equation, with the potential scaled in such a way that all the members of the set correspond to the same value of the energy. We discuss, in particular, the set of Sturmian basis functions corresponding to solutions of the d-dimensional hydrogenlike wave equation. These hydrogenlike Sturmian functions are expressed in terms of Laguerre polynomials and hyperspherical harmonics. When they are used as a basis for solving the many-particle Schrödinger equation, the secular equations take on a simple form [Eq. (59)]. The necessary integrals are evaluated explicitly, and the possibility of combining the hyperspherical technique with dimensional scaling is discussed.
    Zusätzliches Material: 1 Ill.
    Materialart: Digitale Medien
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  • 92
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 41 (1992), S. 653-665 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The concepts of normalized irreducible tensorial matrices (NITM) are extended to all finite and compact unitary groups by a development that clarifies their relationship to group theory and matrix algebra. NITM for a unitary group G are shown to be elements of a basis obtained by symmetry adapting to G the matrix basis of a matrix space M(α1 × α2). Elements [X]α1α2 ∊ M(α1 α2) transform under Ga ∊ G according to [Ga]α1 [X]α1α2[G-1a]α2, where [Ga]α1 and [G-1a]α2 belong to irreducible representations of G. The usual properties of NITM and the Wigner-Eckart theorem follow from these results, which are valid for both finite and compact unitary groups. The NITM span M(α1 × α2) are orthonormal under the trace and transform irreducibly with respect to G. This NITM basis of M(α1 × α2) is said to be simple. A compound NITM basis of a matrix space results when the space is partitioned into two or more subspaces, each spanned by a simple NITM basis. NITM determined from Griffith's V coefficients for the octahedral group are tabulated and used to construct a six-coordinate superposition Hamiltonian.
    Zusätzliches Material: 2 Tab.
    Materialart: Digitale Medien
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  • 93
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 41 (1992), S. 687-694 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: A recently introduced concept of charge and valence for ab initio wave functions is applied to molecules with second-row elements. Mulliken and Löwdin charges and their valence counterparts by Mayer and Gopinathan-Jug are calculated for selected molecules with 4-31G and 6-31G* wave functions and compared with results derived from the new valence concept. It is concluded that the term hypervalence can be reasonalby used in phosphorus compounds PF5 and PCl5 and sulfur compounds SO3 and SF6.
    Zusätzliches Material: 2 Tab.
    Materialart: Digitale Medien
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  • 94
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 41 (1992), S. 695-708 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The problem of the reduction of some strong correlated electron models to spin models is considered. Effective spin Hamiltonians for Hubbard and Emery modles with a strong repulsive potential are obtained.
    Zusätzliches Material: 8 Ill.
    Materialart: Digitale Medien
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  • 95
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 41 (1992), S. 719-727 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: A new expansion for r-212 expressed in terms of Legendre polynomials is given. The explicit expression is \documentclass{article}\pagestyle{empty}\begin{document}$$ \frac{1}{{r_{12}^2 }} = \sum\limits_{i = 0}^\infty {\left[{\ln \left| {\frac{{r_{1\,} + \,r_2 }}{{r_1 - r_2 }}} \right|\sum\limits_{k = 0}^l {C'_{l,k} r_1 ^{l - 2k - 1} } r_2 ^{ - l + 2k - 1} - \sum\limits_{k = 0}^{l - 1} {C_{l,k} } r_1^{l - 2k - 2} r_2 ^{ - l + 2k} } \right]} \,P_l ({\rm cos }\vartheta _{{\rm 12}}) $$\end{document}. For the coefficients C′l,k and Cl,k numerically stable formulas are derived.
    Materialart: Digitale Medien
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  • 96
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 41 (1992), S. 709-718 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Conformational preferences of N6-furfurylamino purine (kinetin) and N6-benzyl amino purine (BAP) have been investigated theoretically by the quantum chemical perturbative configuration interaction using localized orbitals method. The predicted most stable conformations for these molecules are quite similar. The N6 substituents in both these molecules are oriented toward N(1) and away from the imidazole moiety of the purine. The furfuryl ring in kinetin as well as the aromatic benzene ring in BAP are not coplanar with the purine ring. Comparison of these results with the preferred conformation of another compound N6-(Δ2-isopentenyl) adenine reveals striking similarity in the orientations of the N6 substituents in these cytokinin-active plant-growth-stimulating substances.
    Zusätzliches Material: 8 Ill.
    Materialart: Digitale Medien
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  • 97
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 41 (1992), S. 729-731 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The second-order Rayleigh-Schrödinger energy correction to the Born-Oppenheimer potential energy due to the spin-orbit interaction can be expressed as a linear response function evaluated at zero frequency. We have calculated this energy contribution to the Cr2 singlet ground state X1 Σ+g potential energy function for a multiconfiguration self-consistent field (MCSCF) wave function. The calculations show that the effect of spin-orbit interaction is small and of the same magnitude for the whole potential energy curve.
    Zusätzliches Material: 1 Tab.
    Materialart: Digitale Medien
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  • 98
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 41 (1992), S. 733-747 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Hartree-Fock-Roothaan studies are reported for low-lying electronic states of metallic beryllium as modeled by a moiety of 135 beryllium atoms. The system corresponds to 16 coordination shells of a central Be with internuclear separations derived from the lattice constants of the bulk metal. The calculations become tractable by use of the full D3h symmetry of the system at both the integrals and self-consistent-field stages and by employing ab initio effective potentials for the 1s electrons of each beryllium atom. Ionization potentials, binding energies, orbital energies, electric field gradients, nuclear-electrostatic potentials, diamagnetic shielding constants, second moments, and Mulliken populations are calculated for selected electronic states. The calculated ionization potential for the lowest state agrees to within 10% of the experimental bulk work function. A density-of-states analysis for that state is reported and compared with band structure calculations.
    Zusätzliches Material: 5 Ill.
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  • 99
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 41 (1992), S. 755-757 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
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  • 100
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 41 (1992), S. 749-754 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: A commercial computer algebra program, Mathematica, is used to generate the C matrix that characterizes our implementation of the Löwdin α-function method as applied to Slater-type orbitals. An example of a two-center overlap integral is done to show how the arbitrary precision capability of Mathematica can overcome severe cancellation errors encountered with programming in FORTRAN. This strategy is capable of being generalized to other multicenter molecular integrals. Mathematica programs are included.
    Zusätzliches Material: 3 Tab.
    Materialart: Digitale Medien
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