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Fast and Accurate Computation Schemes for Evaluating Vibrational Entropy of Proteins
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
2011-11-30
DOI10.1002/jcc.21900
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
关键词[WOS]NORMAL-MODES ; DYNAMICS ; MACROMOLECULES ; FLUCTUATIONS ; SIMULATION ; INHIBITOR ; MECHANICS ; PROGRAM ; CHARMM ; ENERGY
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
语种英语
WOS记录号WOS:000295123800005
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文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/142632
专题中国科学院大连化学物理研究所
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
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GB/T 7714
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.
APA Xu, Beisi,Shen, Hujun,Zhu, Xiao,&Li, Guohui.(2011).Fast and Accurate Computation Schemes for Evaluating Vibrational Entropy of Proteins.JOURNAL OF COMPUTATIONAL CHEMISTRY,32(15),3188-3193.
MLA Xu, Beisi,et al."Fast and Accurate Computation Schemes for Evaluating Vibrational Entropy of Proteins".JOURNAL OF COMPUTATIONAL CHEMISTRY 32.15(2011):3188-3193.
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