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  • Chemistry  (1)
  • Guanine tautomers, relative stabilities of ∼  (1)
  • Purine bases  (1)
  • Hydrogen bond energies
  • Mutually consistent field calculations
  • glycine-water-system
  • 1975-1979  (3)
Collection
Keywords
Publisher
Years
Year
  • 1
    Electronic Resource
    Electronic Resource
    A non-empirical molecular orbital study on the relative stabilities of adenine and guanine tautomers (1979)
    Springer
    Theoretical chemistry accounts 52 (1979), S. 129-145 
    Details
    ISSN: 1432-2234
    Keywords: Adenine tautomers, relative stabilities of ∼ ; Guanine tautomers, relative stabilities of ∼
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The relative stabilities of a series of adenine and guanine tautomers have been calculated using anab initio Hartree-Fock-Roothaan SCF MO method. The calculated relative stabilities agree in general with the results of earlier semiempirical studies. According to the present study, tautomeric forms with regular Kekulé structure for the six-membered purine ring are the most stable. The amine-imine tautomerization of purine bases is not likely to be responsible for spontaneous mutations in DNA.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00634788
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  • 2
    Electronic Resource
    Electronic Resource
    Non-empirical SCF MO studies on the protonation of biopolymer constituents (1979)
    Springer
    Theoretical chemistry accounts 54 (1979), S. 251-258 
    Details
    ISSN: 1432-2234
    Keywords: Biopolymer constituents, protonation of ∼ ; Purine bases
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract Proton affinities of a large number of tautomeric adenine and guanine structures have been calculated using theab initio Hartree-Fock-Roothaan SCF method. For guanine, and to a lesser extent for adenine, it is likely that several protonated forms may co-exist in acidic solutions. Protonation at the “free” adenine and guanine positions in DNA may introduce effective acceptor levels between the energy bands of the polymer that may cause fundamental changes in the conduction properties of DNA.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00578344
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  • 3
    Electronic Resource
    Electronic Resource
    Theoretical investigation of semiconductive properties in proteins. II. The possibility of charge transfer between proteins and different acceptor molecules (1979)
    New York : Wiley-Blackwell
    Biopolymers 18 (1979), S. 899-908 
    Details
    ISSN: 0006-3525
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The results of theoretical investigations are reported concerning the possibility of impurity-type charge carrier production in proteins. The energy band structures of the periodic protein model polyglycine calculated with the aid of the ab initio Hartree-Fock crystal orbital method and corrected afterwards for long-range correlation effects are compared with the empty levels of glyoxal, methyl-glyoxal, acrolein, and croton-aldehyde, suggested recently by Albert Szent-Györgyi as possible acceptors against proteins. The comparison with previous supermolecule calculations shows that appreciable charge transfer can be expected to glyoxal, methyl-glyoxal, and acrolein from the polypeptides, while croton-aldehyde is probably less efficient in this relation.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/bip.1979.360180411
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