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Computational study of the Trp‐cage miniprotein based on the ECEPP/3 force field
Author(s) -
Zhan Lixin,
Chen Jeff Z. Y.,
Liu WingKi
Publication year - 2006
Publication title -
proteins: structure, function, and bioinformatics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.699
H-Index - 191
eISSN - 1097-0134
pISSN - 0887-3585
DOI - 10.1002/prot.21157
Subject(s) - force field (fiction) , cage , monte carlo method , computation , ab initio , computational chemistry , statistical physics , physics , chemistry , computer science , algorithm , mathematics , statistics , artificial intelligence , combinatorics , quantum mechanics
Using a newly developed Monte Carlo global optimization method called basin paving, we have performed an ab initio computation for the structure of Trp‐cage based on the ECEPP/3 force field in vacuo. The lowest energy minimum has been located. Its corresponding configuration is comparable to the native structure of Trp‐cage (PDB code 1L2Y) with a backbone root mean square deviation of 2.24 Å. Proteins 2007. © 2006 Wiley‐Liss, Inc.