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  • Biopolymer constituents, protonation of ∼  (2)
  • Electronic energy  (2)
  • 1
    Electronic Resource
    Electronic Resource
    Non-empirical SCF MO studies on the protonation of biopolymer constituents (1979)
    Springer
    Theoretical chemistry accounts 51 (1979), S. 323-329 
    Details
    ISSN: 1432-2234
    Keywords: Biopolymer constituents, protonation of ∼
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract Side-chain proton affinities for a series of peptide-forming amino acids have been calculated using ab initio Hartree-Fock-Roothaan SCF method; the order of proton affinities is Arg 〉 His 〉 Ser ≈ Tyr ≫ Lys. Protonation of some side-chains in a protein may introduce new energy levels in the band gaps thus fundamentally altering the conduction properties of the proteins.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00548940
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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
    Electronic energy inequalities for isoelectronic molecular systems (1980)
    Springer
    Theoretical chemistry accounts 59 (1980), S. 321-332 
    Details
    ISSN: 1432-2234
    Keywords: Electronic energy ; Potential energy surfaces ; Isoelectronic molecules ; Upper and lower bounds for energy
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract Within the Born-Oppenheimer approximation an inequality relation is derived between points of electronic energy hypersurfaces of pairs of isoelectronic molecules. The inequality is directly applicable to point pairs fulfilling a symmetry criterion for the nuclear frameworks and it may be extended to coordinate domains on both hypersurfaces. The result is applied to special examples of conformational problems, dissociation reactions and impurity —vacancy centres in solid clusters.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00553391
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  • 4
    Electronic Resource
    Electronic Resource
    Electronic energy inequalities for isoelectronic molecular systems (1981)
    Springer
    Theoretical chemistry accounts 59 (1981), S. 321-332 
    Details
    ISSN: 1432-2234
    Keywords: Electronic energy ; Potential energy surfaces ; Isoelectronic molecules ; Upper and lower bounds for energy
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract Within the Born-Oppenheimer approximation an inequality relation is derived between points of electronic energy hypersurfaces of pairs of isoelectronic molecules. The inequality is directly applicable to point pairs fulfilling a symmetry criterion for the nuclear frameworks and it may be extended to coordinate domains on both hypersurfaces. The result is applied to special examples of conformational problems, dissociation reactions and impurity —vacancy centres in solid clusters.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF02402397
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