Fast and Accurate Computation Schemes for Evaluating Vibrational Entropy of Proteins

	Fast and Accurate Computation Schemes for Evaluating Vibrational Entropy of Proteins
	Xu, Beisi 1; Shen, Hujun 1; Zhu, Xiao 2; Li, Guohui 1
刊名	journal of computational chemistry
	2011-11-30
卷号	32 期号:15 页码:3188-3193
关键词	normal mode analysis vibrational entropy coarse-grained NMA
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
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
收录类别	SCI
语种	英语
WOS记录号	WOS:000295123800005
公开日期	2015-11-17
内容类型	期刊论文
源URL	[http://159.226.238.44/handle/321008/142632]
专题	大连化学物理研究所_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
推荐引用方式 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.