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Prediction of peptide conformation: The adaptive simulated annealing approach
Author(s) -
Wang Zhiqiang,
Pachter Ruth
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(199702)18:3<323::aid-jcc3>3.0.co;2-w
Subject(s) - simulated annealing , peptide , residue (chemistry) , alanine , chemistry , computer science , biological system , computational chemistry , algorithm , biochemistry , biology , amino acid
We report the application of the adaptive simulated annealing (ASA) method as a global optimization approach to biomolecular structure determination, using the ECEPP/2 (empirical conformation energy program for peptides) potential energy form. As applied to Met‐enkephalin, our optimization results in a conformation that is in agreement with other studies. In addition, a dominant right‐handed α‐helical conformation is predicted for a 14‐residue poly (L‐alanine) model peptide in a limited search range. These results show that ASA is an efficient and robust algorithm for conformational analysis. © 1997 by John Wiley & Sons, Inc.