Velocity-scaling optimized replica exchange molecular dynamics of proteins in a hybrid explicit/implicit solvent.
Velocity-scaling optimized replica exchange molecular dynamics of proteins in a hybrid explicit/implicit solvent.
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DOI：
10.1063/1.3624401
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发表时间：
2011-08
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影响因子：
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通讯作者：
Jinan Wang;Weiliang Zhu;Guohui Li;U. Hansmann
中科院分区：
文献类型：
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作者：
Jinan Wang;Weiliang Zhu;Guohui Li;U. Hansmann
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.
