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题名: Velocity-scaling optimized replica exchange molecular dynamics of proteins in a hybrid explicit/implicit solvent
作者: Wang, Jinan1, 2;  Zhu, Weiliang2;  Li, Guohui1;  Hansmann, Ulrich H. E.3
刊名: JOURNAL OF CHEMICAL PHYSICS
发表日期: 2011-08-28
DOI: 10.1063/1.3624401
卷: 135, 期:8
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Physics
英文摘要: 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]
关键词[WOS]: ISOTROPIC PERIODIC SUM ;  TRP-CAGE MINIPROTEIN ;  EXPLICIT SOLVENT ;  MONTE-CARLO ;  FORCE-FIELD ;  SIMULATIONS ;  EFFICIENCY ;  ALGORITHM ;  WATER
语种: 英语
WOS记录号: WOS:000294484700021
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/142542
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Lab Mol Modeling & Design, Dalian 116023, Peoples R China
2.Chinese Acad Sci, Shanghai Inst Mat Med, Drug Discovery & Design Ctr, Shanghai 201203, Peoples R China
3.Michigan Technol Univ, Dept Phys, Houghton, MI 49931 USA

Recommended Citation:
Wang, Jinan,Zhu, Weiliang,Li, Guohui,et al. Velocity-scaling optimized replica exchange molecular dynamics of proteins in a hybrid explicit/implicit solvent[J]. JOURNAL OF CHEMICAL PHYSICS,2011,135(8).
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