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Development of a novel genetic algorithm search method (GAP1.0) for exploring peptide conformational space
Author(s) -
Jin A. Y.,
Leung F. Y.,
Weaver D. F.
Publication year - 1997
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/(sici)1096-987x(199712)18:16<1971::aid-jcc2>3.0.co;2-j
Subject(s) - conformational isomerism , pentapeptide repeat , peptide , algorithm , genetic algorithm , computer science , computational biology , chemistry , biology , biochemistry , molecule , machine learning , organic chemistry
A genetic algorithm‐driven search method (GAP1.0; Genetic Algorithm Peptide search, version 1.0) has been developed for the computational exploration of peptide conformational space. The suitability of a variety of genetic algorithm operators was evaluated through representative calculations on the pentapeptide [Met]‐enkephalin (Tyr–Gly–Gly–Phe–Met). GAP1.0 was successful in efficiently elucidating backbone conformational features observed in the global minimum energy structure. Furthermore, the program readily identified the tremendous diversity among [Met]‐enkephalin conformers under physiological conditions. It is concluded that GAP1.0 provides a useful extension to the current repertoire of conformational analysis techniques. © 1997 John Wiley & Sons, Inc. J Comput Chem 18 : 1971–1984, 1997