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题名: Fast and Accurate Computation Schemes for Evaluating Vibrational Entropy of Proteins
作者: Xu, Beisi1;  Shen, Hujun1;  Zhu, Xiao2;  Li, Guohui1
关键词: normal mode analysis ;  vibrational entropy ;  coarse-grained NMA
刊名: JOURNAL OF COMPUTATIONAL CHEMISTRY
发表日期: 2011-11-30
DOI: 10.1002/jcc.21900
卷: 32, 期:15, 页:3188-3193
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Multidisciplinary
研究领域[WOS]: Chemistry
英文摘要: Standard normal mode analysis (NMA) method is able to calculate vibrational entropy of proteins, but it is computationally intensive, especially for large proteins. To evaluate vibrational entropy efficiently and accurately, we, here, propose computation schemes based on coarse-grained NMA methods. This can be achieved by rescaling coarse-grained results with a specific factor that is derived on the basis of the linear correlation of protein vibrational entropy between standard NMA and coarse-grained NMA. Our coarse-grained NMA computation schemes can repeat correctly and efficiently the results of standard NMA for large proteins. (C) 2011 Wiley Periodicals, Inc. J Comput Chem 32: 3188-3193, 2011
关键词[WOS]: NORMAL-MODES ;  DYNAMICS ;  MACROMOLECULES ;  FLUCTUATIONS ;  SIMULATION ;  INHIBITOR ;  MECHANICS ;  PROGRAM ;  CHARMM ;  ENERGY
语种: 英语
WOS记录号: WOS:000295123800005
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/142632
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, Lab Mol Modeling & Design, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
2.Northwestern Univ, Dept Chem, Evanston, IL 60208 USA

Recommended Citation:
Xu, Beisi,Shen, Hujun,Zhu, Xiao,et al. Fast and Accurate Computation Schemes for Evaluating Vibrational Entropy of Proteins[J]. JOURNAL OF COMPUTATIONAL CHEMISTRY,2011,32(15):3188-3193.
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