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Replica Exchange with Solute Scaling: A more efficient version of Replica Exchange with Solute Tempering (REST2)

A small change in the Hamiltonian scaling in replica exchange with solute Tempering (REST) is found to improve its sampling efficiency greatly especially for the sampling of aqueous protein solutions in which there are large scale solute conformation changes. Like the original REST (REST1), the new...

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Detalhes bibliográficos
Main Authors: Wang, Lingle, Friesner, Richard A., Berne, B.J.
Formato: Artigo
Idioma:Inglês
Publicado em: 2011
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC3172817/
https://ncbi.nlm.nih.gov/pubmed/21714551
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/jp204407d
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