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- Title
Searching the global minimum of a peptide/bilayer potential energy surface by fast heating and cooling cycles of simulated annealing.
- Authors
Fuzo, C. A.; Castro, J. R. M.; Degrève, L.
- 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
- Subjects
SIMULATED annealing; BILAYER lipid membranes; PEPTIDES; MOLECULAR dynamics; QUANTUM chemistry
- Publication
International Journal of Quantum Chemistry, 2008, Vol 108, Issue 13, p2403
- ISSN
0020-7608
- Publication type
Article
- DOI
10.1002/qua.21775