Enhanced Sampling Method in Molecular Simulations
文献类型：期刊论文
| 作者 | Yang Lijiang1; Shao Qiang2 ; Gao Yiqin1
|
| 刊名 | PROGRESS IN CHEMISTRY
 |
| 出版日期 | 2012-06-24 |
| 卷号 | 24期号:6页码:1199-1213 |
| 关键词 | molecular simulation enhanced sampling integrated tempering sampling protein folding |
| ISSN号 | 1005-281X |
| 文献子类 | Article |
| 英文摘要 | Molecular simulations play more and more important roles in the studies of chemistry, physics, biology and material sciences, etc. However, due to the limitations of the current computing power, there is still a huge gap between the timescale which can be reached in molecular simulations and that observed in the experiments. Applications of the enhanced sampling method can effectively extend the timescale being approached, so that it improves greatly the thermodynamics and kinetics calculation ability of the molecular simulations. In this paper, the developments and comparisons of the different enhanced sampling methods are introduced briefly, and then the integrated tempering enhanced sampling method (ITS) and its applications to the protein folding simulations are presented in details. At last, the new challenges and prospects in the field of the enhanced sampling methods' development and application are summarized. |
| WOS关键词 | HISTOGRAM ANALYSIS METHOD ; FREE-ENERGY PROFILES ; DYNAMICS SIMULATION ; REPLICA-EXCHANGE ; PULLING EXPERIMENTS ; REACTION COORDINATE ; INFREQUENT EVENTS ; COMPLEX-SYSTEMS ; RATE CONSTANTS ; PROTEIN-A |
| WOS研究方向 | Chemistry |
| 语种 | 中文 |
| CSCD记录号 | CSCD:4554092 |
| WOS记录号 | WOS:000306379200026 |
| 出版者 | CHINESE ACAD SCIENCES |
| 源URL | [http://119.78.100.183/handle/2S10ELR8/278038]  |
| 专题 | 药物发现与设计中心 |
| 通讯作者 | Gao Yiqin |
| 作者单位 | 1.Peking Univ, Coll Chem & Mol Engn, Beijing 100871, Peoples R China; 2.Chinese Acad Sci, Shanghai Inst Mat Med, Shanghai 201203, Peoples R China |
| 推荐引用方式 GB/T 7714 | Yang Lijiang,Shao Qiang,Gao Yiqin. Enhanced Sampling Method in Molecular Simulations[J]. PROGRESS IN CHEMISTRY,2012,24(6):1199-1213. |
| APA | Yang Lijiang,Shao Qiang,&Gao Yiqin.(2012).Enhanced Sampling Method in Molecular Simulations.PROGRESS IN CHEMISTRY,24(6),1199-1213. |
| MLA | Yang Lijiang,et al."Enhanced Sampling Method in Molecular Simulations".PROGRESS IN CHEMISTRY 24.6(2012):1199-1213. |
入库方式： OAI收割
来源：上海药物研究所
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