From Thermodynamics to Kinetics: Enhanced Sampling of Rare Events
文献类型：期刊论文
| 作者 | Yang, Lijiang1,2; Liu, Cheng-Wen1; Shao, Qiang3 ; Zhang, Jun1,2; Gao, Yi Qin1,2
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| 刊名 | ACCOUNTS OF CHEMICAL RESEARCH
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| 出版日期 | 2015-04 |
| 卷号 | 48期号:4页码:947-955 |
| ISSN号 | 0001-4842 |
| DOI | 10.1021/ar500267n |
| 文献子类 | Review |
| 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. |
| WOS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 |
| 资助项目 | Ministry of Science and Technology of China through the 973 Program[2012CB917304] ; Ministry of Science and Technology of China through the 973 Program[2014CB910400] ; National Natural Science Foundation of China[21233002] ; National Natural Science Foundation of China[21125311] ; National Natural Science Foundation of China[21373016] |
| WOS研究方向 | Chemistry |
| 语种 | 英语 |
| WOS记录号 | WOS:000353429400006 |
| 出版者 | AMER CHEMICAL SOC |
| 源URL | [http://119.78.100.183/handle/2S10ELR8/276577]  |
| 专题 | 药物发现与设计中心 |
| 通讯作者 | Gao, Yi Qin |
| 作者单位 | 1.Peking Univ, Inst Theoret & Computat Chem, Coll Chem & Mol Engn, Beijing 100871, Peoples R China; 2.Peking Univ, Biodynam Opt Imaging Ctr, Beijing 100871, Peoples R China; 3.Chinese Acad Sci, Shanghai Inst Mat Med, Drug Discovery & Design Ctr, Shanghai 201203, Peoples R China |
| 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,2015,48(4):947-955. |
| 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,48(4),947-955. |
| MLA | Yang, Lijiang,et al."From Thermodynamics to Kinetics: Enhanced Sampling of Rare Events".ACCOUNTS OF CHEMICAL RESEARCH 48.4(2015):947-955. |
入库方式： OAI收割
来源：上海药物研究所
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