Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 135, Issue 8, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.3624401
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Funding
- National Science Foundation (NSF) [CHE-0809002]
- Chinese Government [2009AA01A137]
- National Natural Science Foundation of China (NNSFC) [31070641]
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We propose a scheme for replica exchange molecular dynamics of proteins in explicit solvent that minimizes the number of required replicas using velocity rescaling. Our approach relies on a hybrid method where the protein evolves at each temperature in an explicit solvent, but replica exchange moves utilize an implicit solvent term. The two terms are coupled through the velocity rescaling. We test the efficiency of this approach for a common test case, the trp-cage protein. (C) 2011 American Institute of Physics. [doi:10.1063/1.3624401]
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