Development of a novel genetic algorithm search method (GAP1.0) for exploring peptide conformational space

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

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