ALBERT

All Library Books, journals and Electronic Records Telegrafenberg

X
feed icon rss

Your email was sent successfully. Check your inbox.

An error occurred while sending the email. Please try again.

Proceed reservation?

Export
Filter
  • Articles  (9)
  • Other Sources
  • Computational Chemistry and Molecular Modeling  (7)
  • Chromosome Mapping  (2)
  • 1980-1984  (9)
  • 1965-1969
  • Computer Science  (9)
Collection
  • Articles  (9)
  • Other Sources
Source
Keywords
Publisher
Years
Year
Journal
Topic
  • 1
    Electronic Resource
    Electronic Resource
    A study by molecular mechanics of the geometric isomers of benzene hexachloride, benzene tetrachloride, and naphthalene tetrachloride (1983)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 4 (1983), S. 114-122 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: The MM2 molecular mechanics force field, as modified for halogens, is able to predict the structures, dipole moments, and energies of the isomers of benzene hexachloride. For benzene tetrachloride and naphthalene tetrachloride the field exaggerates the stability of conformers with axial chlorine, but gives satisfactory results if the field is modified to allow for interaction between electronegative substituents and the π electrons.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540040116
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 2
    Electronic Resource
    Electronic Resource
    Computer-assisted pseudorotation analysis of five-membered rings by means of proton spin-spin coupling constants: Program PSEUROT (1983)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 4 (1983), S. 428-437 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: A computer method for the calculation of the pseudorotational parameters in five-membered rings from vicinal proton spin-spin coupling constants is described. Some typical problems met in practice are discussed. Applications of the program in the conformational analysis of some substituted cyclopentanes are presented.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540040319
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 3
    Electronic Resource
    Electronic Resource
    The Lagrange multiplier method for manipulating geometries. Implementation and applications in molecular mechanicsPresented in part at the Molecular Mechanics Symposium, Indianapolis, Indiana, June 23-24 (1983) (see ref. 1).Empirical force field calculations. 23; for part 22, see ref. 2. (1984)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 5 (1984), S. 314-321 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: It is shown that a Lagrange multiplier method to constrain one or several internal coordinates, or averages and combinations of these, is easily implemented in a molecular mechanics computer program that uses Newton-Raphson (NR) minimization. Results are given for constraints on nonbonded distances and torsion angles. When a potential energy surface is to be explored, it is much better to constrain the average of three torsion angles around a bond than to constrain a single torsion angle. Certain conversions can only be achieved when averages of torsion angles around different bonds are constrained. Combinations of constraints have been applied to evaluate differences between calculated and observed geometries and to obtain transition states for relatively large molecules from results for smaller molecules at relatively low costs. The efficieny of the combination of the Lagrange multiplier method and NR minimization in terms of computing time can be rated as good.
    Additional Material: 13 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540050406
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 4
    Electronic Resource
    Electronic Resource
    Restricted Hartree-Fock approximation. I. Techniques for the energy minimization (1983)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 4 (1983), S. 33-40 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: We present a new procedure for direct minimization of the RHF energy, which presents advantages over SCF methods with respect to convergence rate and computational cost. In this procedure we combine several techniques with the aim of obtaining best directions and step lengths for the iterative search for a minimum of the energy. In this article we develop the theory. Therefore, we analyze the variational function; we present a short description of the minimization techniques and we discuss in detail the way in which they are to be used. The computational aspects of the procedure will be treated in the following article.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540040106
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 5
    Electronic Resource
    Electronic Resource
    Through-Space effects on vicinal proton spin-spin coupling constants mediated via hetero atoms: Nonequivalence of cis couplings in five-membered rings (1983)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 4 (1983), S. 438-448 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Theoretical studies are presented, aimed at the elucidation of through-space effects exerted by bridge-head oxygen and nitrogen atoms on cisoidal proton spin-spin coupling constants in 7-hetero-substituted norbornanes. The finite perturbation theory intermediate neglect of differential overlap (INDO) self-consistent field (SCF) molecular orbital (MO) method, modified according to the description given by Barfield [J. Am. Chem. Soc., 102, 1 (1980)], was employed. It is predicted that the known nonequivalence between Jendo-endo and Jexo-exo in norbornanes, which is in part mediated by the bridgehead methylene group (Barfield transmission effect), also occurs in 7-heteronorbornanes. A trend is recognized in which the nonequivalence induced by oxygen is rather smaller than that induced by the rear lobe of the N—H bond or by the nitrogen lone pair. It is shown that the Barfield effect also explains the observed nonequivalence between cisoidal H—Cβ—Cγ—H and H—Cγ—Cδ—H couplings in prolines. The calculations also predict similar, though smaller, effects on cisoidal couplings in the tetrahydrofuranyl ring system. Special attention was paid to the practical consequences of the existence of this effect with regard to the pseudorotation analysis of the five-membered sugar ring in nucleic acids. It is found that, in addition to the recently introduced correction for electronegativity and orientation of substituents [Haasnoot, de Leeuw, and Altona, Tetrahedron 36, 2783 (1980)], a cos2 dependency of 3Jcis upon the phase angle of pseudorotation must be taken into account, especially in the case of deoxyribofuranoses.
    Additional Material: 10 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540040320
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 6
    Electronic Resource
    Electronic Resource
    The electrostatic potential of yeast tRNAPhe. II. The potentials of the phosphate groups in their various conformational states (1980)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 1 (1980), S. 301-306 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: The range of conformational states of the phosphate groups observed in the published crystal structure of tRNAPhe is used as the basis for theoretical studies on the effect of conformation on the electrostatic potentials of these moieties. Deductions concerning the influence of these effects on the potential of a complete tRNAPhe macromolecule are presented.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540010314
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 7
    Electronic Resource
    Electronic Resource
    A comparative study of the structure and bonding of HOO, HOS, HSO, and HSS radicals by CNDO/2 and INDO methods (1980)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 1 (1980), S. 334-340 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Equilibrium geometries, force constants, barriers to linearity, charge distributions, dipole moments, and electron spin density of HOO, HOS, HSO, and HSS radicals are calculated by CNDO/2 and INDO methods using respectively the original and some recently introduced scheme of parametrization. Three sets of calculations, namely, CNDO/2(sp), CNDO/2(spd), and INDO, are performed, and the results are compared with the ab initio and experimental values, wherever available. A good agreement is obtained for geometry in the case of CNDO/2 (sp) and INDO calculations. The performance of CNDO/2 (spd) calculations in this regard is quite unreliable. The stretching force constants are considerably overestimated by all the methods, while the bending force constants are in reasonable agreement with the ab initio values. With respect to dipole moments, the CNDO/2 values are in better agreement with the ab initio results than the INDO values. In all the cases, the dipole moment vector directions are in complete disagreement with the ab initio predictions.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540010404
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 8
    facet.materialart.
    Unknown
    Oncogene from human EJ bladder carcinoma is located on the short arm of chromosome 11 (1983)
    American Association for the Advancement of Science (AAAS)
    Details
    Publication Date: 1983-02-04
    Description: The human cellular homolog of the transforming DNA sequence isolated from the bladder carcinoma cell line EJ was localized on the short arm of human chromosome 11 by Southern blot analysis of human-rodent hybrid cell DNA. This locus contains human sequences homologous to the Harvey murine sarcoma virus v-Ha-ras oncogene.〈br /〉〈span class="detail_caption"〉Notes: 〈/span〉de Martinville, B -- Giacalone, J -- Shih, C -- Weinberg, R A -- Francke, U -- New York, N.Y. -- Science. 1983 Feb 4;219(4584):498-501.〈br /〉〈span class="detail_caption"〉Record origin:〈/span〉 〈a href="http://www.ncbi.nlm.nih.gov/pubmed/6297001" target="_blank"〉PubMed〈/a〉
    Keywords: Cell Line ; Chromosome Mapping ; *Chromosomes, Human, 6-12 and X ; DNA Restriction Enzymes ; Humans ; Hybrid Cells ; Nucleic Acid Hybridization ; *Oncogenes ; Urinary Bladder Neoplasms/*genetics
    Print ISSN: 0036-8075
    Electronic ISSN: 1095-9203
    Topics: Biology , Chemistry and Pharmacology , Computer Science , Medicine , Natural Sciences in General , Physics
    Published by American Association for the Advancement of Science (AAAS)
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    PAPER CURRENT
  • 9
    facet.materialart.
    Unknown
    The human gene for the beta subunit of nerve growth factor is located on the proximal short arm of chromosome 1 (1983)
    American Association for the Advancement of Science (AAAS)
    Details
    Publication Date: 1983-12-16
    Description: Fragments of the recently cloned human gene for the beta subunit of nerve growth factor (beta-NGF) were used as hybridization probes in analyzing two sets of rodent-human somatic cell hybrids for the presence of human beta-NGF sequences. Results from the first set of hybrids assigned the human beta-NGF gene to chromosome 1 and ruled out the presence of sequences of comparable homology on any other chromosome. With the second set of hybrids, which contained seven different, but overlapping, regions of chromosome 1, the NGF locus was mapped to band 1p22.〈br /〉〈span class="detail_caption"〉Notes: 〈/span〉Francke, U -- de Martinville, B -- Coussens, L -- Ullrich, A -- GM 26105/GM/NIGMS NIH HHS/ -- New York, N.Y. -- Science. 1983 Dec 16;222(4629):1248-51.〈br /〉〈span class="detail_caption"〉Record origin:〈/span〉 〈a href="http://www.ncbi.nlm.nih.gov/pubmed/6648531" target="_blank"〉PubMed〈/a〉
    Keywords: Animals ; Chromosome Banding ; Chromosome Mapping ; *Chromosomes, Human, 1-3 ; Cricetinae ; *Genes ; Humans ; Hybrid Cells ; Nerve Growth Factors/*genetics ; Nucleic Acid Hybridization ; Oncogenes
    Print ISSN: 0036-8075
    Electronic ISSN: 1095-9203
    Topics: Biology , Chemistry and Pharmacology , Computer Science , Medicine , Natural Sciences in General , Physics
    Published by American Association for the Advancement of Science (AAAS)
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    PAPER CURRENT
Close ⊗
This website uses cookies and the analysis tool Matomo. More information can be found here...