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Searching the global minimum of a peptide/bilayer potential energy surface by fast heating and cooling cycles of simulated annealing
Author(s) -
Fuzo C. A.,
Castro J. R. M.,
Degrève L.
Publication year - 2008
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.21775
Subject(s) - simulated annealing , bilayer , molecular dynamics , annealing (glass) , quantum annealing , potential energy , quantum , materials science , computational physics , chemistry , chemical physics , statistical physics , thermodynamics , physics , computer science , atomic physics , computational chemistry , membrane , algorithm , quantum mechanics , quantum computer , biochemistry
Abstract The total time reached by molecular dynamics simulation in the study of the interactions between hydrated bilayers and peptides is still very short. A scheme of fast heating and cooling cycles of simulated annealing (FHCCSA) is proposed to improve the efficiency of the search for the global minimum of the peptide/bilayer potential energy surface. In FHCCSA, the high temperatures facilitate the transitions between stable configurations; i.e., heating and cooling cycles make easier the escape of the system outside the local energy minimum. The FHCCSA efficiency is confirmed by comparing its results with conventional NpT simulations. The new scheme saves more than 90% of the total cpu time compared with ordinary NpT simulations. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2008