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  • 1
    Electronic Resource
    Electronic Resource
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 1 (1980), S. 368-372 
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Prediction of the known crystal structure of cyclic-L-Ser(O-t-Bu)-β-Ala-Gly-L-β-Asp(OMe) has been attempted by establishing the low-energy conformations of the isolated molecule by conformational analysis, and then regarding each of these as a rigid molecule, by establishing the favorable crystal packing arrangements by molecular packing analysis. The theoretical model closest to the observed structure was one of the lowest-energy solutions and was recognized as essentially correct by reference to the x-ray data. The limitations of the model follow from the fact that the side chain conformations are somewhat affected by packing interactions.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
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