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  • Atomic, Molecular and Optical Physics  (2)
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  • 1
    Electronic Resource
    Electronic Resource
    Ab initio calculations of guanidinium-carboxylate interaction (1984)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 26 (1984), S. 91-99 
    Details
    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: Ab initio calculations (self-consistent-field Hartree-Fock) using 6-31G and STO-4G basis sets are used to investigate the interaction between guanidinium and methylguanidinium ion with the carboxylate group of formate. Binding energies and optimum geometries are obtained and compared with reported results using a smaller basis set (STO-3G). The importance of this interaction in proteinsubstrate binding is discussed.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560260107
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Self-consistent field calculations on 2-aminomethyl-3-carboxymethyl pyrrole, a substrate analog of PBG deaminase evidence of intramolecular hydrogen bonding (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 20 (1981), S. 73-80 
    Details
    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: Ab-initio self-consistent field calculations are undertaken in order to investigate the possibilities for intramolecular hydrogen bonding in 2-aminomethyl-3-carboxymethyl pyrrole, an analog of porphobilinogen. The structure which features a hydrogen bond between the carboxyl hydrogen and the nitrogen of the aminomethyl substituent shows a decrease in energy of 4 kcal/mol compared to the most stable structure which does not exhibit such bonds.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560200706
    Library Location Call Number Volume/Issue/Year Availability
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    Paper (German National Licenses)
    Fulltext
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