From Thermodynamics to Kinetics: Enhanced Sampling of Rare Events

doi:10.1021/ar500267n

CORC > 北京大学 > 化学与分子工程学院

	From Thermodynamics to Kinetics: Enhanced Sampling of Rare Events
	Yang, Lijiang ; Liu, Cheng-Wen ; Shao, Qiang ; Zhang, Jun ; Gao, Yi Qin
刊名	ACCOUNTS OF CHEMICAL RESEARCH
	2015
关键词	ACCELERATED MOLECULAR-DYNAMICS HYBRID DENSITY FUNCTIONALS ION MOBILITY SPECTROMETRY HELIX BUNDLE PROTEINS BETA-HAIRPIN PEPTIDE DISPERSION CORRECTIONS POTENTIAL-ENERGY REPLICA-EXCHANGE COMPLEX-SYSTEMS WATER CLUSTERS
DOI	10.1021/ar500267n
英文摘要	Despite great advances in molecular dynamics simulations, there remain large gaps between the simulations and experimental observations in terms of the time and length scales that can be approached. Developing fast and accurate algorithms and methods is of ultimate importance to bridge these gaps. In this Account, we briefly summarize recent efforts in such directions. In particular, we focus on integrated tempering sampling. The efficiency of this sampling method has been demonstrated by applications to a range of chemical and biological problems: protein folding, molecular cluster structure searches, and chemical reactions. The combination of integrated tempering sampling and a trajectory sampling method allows the calculation of rate constants and reaction pathways without predefined collective coordinates.; Ministry of Science and Technology of China through the 973 Program [2012CB917304, 2014CB910400]; National Natural Science Foundation of China [21233002, 21125311, 21373016]; SCI(E); REVIEW; gaoyq@pku.edu.cn; 4; 947-955; 48
语种	英语
内容类型	期刊论文
源URL	[http://ir.pku.edu.cn/handle/20.500.11897/420594]
专题	化学与分子工程学院
推荐引用方式 GB/T 7714	Yang, Lijiang,Liu, Cheng-Wen,Shao, Qiang,et al. From Thermodynamics to Kinetics: Enhanced Sampling of Rare Events[J]. ACCOUNTS OF CHEMICAL RESEARCH,2015.
APA	Yang, Lijiang,Liu, Cheng-Wen,Shao, Qiang,Zhang, Jun,&Gao, Yi Qin.(2015).From Thermodynamics to Kinetics: Enhanced Sampling of Rare Events.ACCOUNTS OF CHEMICAL RESEARCH.
MLA	Yang, Lijiang,et al."From Thermodynamics to Kinetics: Enhanced Sampling of Rare Events".ACCOUNTS OF CHEMICAL RESEARCH (2015).