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Prediction of the crystal structure of a cyclic tetrapeptide
Author(s) -
Hall David,
Wood Murray K.
Publication year - 1980
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540010408
Subject(s) - tetrapeptide , molecule , crystal structure , crystal (programming language) , crystallography , chemistry , chain (unit) , side chain , computational chemistry , materials science , physics , computer science , peptide , organic chemistry , biochemistry , programming language , polymer , astronomy
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.