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  • 11
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 20 (1981), S. 49-62 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A method for calculating the “static” steric accessibilities of atoms within macromolecules for various probes is presented and an application is made to the accessibility of atoms within B-DNA. Changes in accessibility in passing from the individual subunits of the nucleic acid to a single helical strand and then to a double helix are discussed. The influence of various base sequences is also investigated. The present methodology and results are compared to earlier attempts at the calculation of steric accessibilities and their significance for the interpretation of chemical reactivity is substantiated by an illustrative example.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
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  • 12
    Electronic Resource
    Electronic Resource
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 5 (1984), S. 363-373 
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Optimized monopole expansions for the subunits of the nucleic acids are developed by a reparametrizatio of the Hückel-Del Re procedure designed to reproduce closely the electrostatic properties obtained with precise overlap multipole expansions. It is shown that satisfactory values of both potential and field may be obtained for different DNA conformations and for a transfer RNA. The charge redistribution occuring between the subunits upon forming the nucleic acids is also investigated by ab initio calculations and accounted for in developing the new parametrization.
    Additional Material: 10 Ill.
    Type of Medium: Electronic Resource
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  • 13
    Electronic Resource
    Electronic Resource
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 1 (1980), S. 301-306 
    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
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