Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 113, Issue 15, Pages 6042-6051Publisher
AMER INST PHYSICS
DOI: 10.1063/1.1308516
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We have developed a new simulation algorithm for free-energy calculations. The method is a multidimensional extension of the replica-exchange method. While pairs of replicas with different temperatures are exchanged during the simulation in the original replica-exchange method, pairs of replicas with different temperatures and/or different parameters of the potential energy are exchanged in the new algorithm. This greatly enhances the sampling of the conformational space and allows accurate calculations of free energy in a wide temperature range from a single simulation run, using the weighted histogram analysis method. (C) 2000 American Institute of Physics. [S0021- 9606(00)50739-9].
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