Smoothing potential energy surface of proteins by hybrid coarse grained approach
文献类型：期刊论文
| 作者 | Zhou, X (reprint author), Univ Chinese Acad Sci, Sch Phys Sci, Beijing 100049, Peoples R China.; Lu, YK; Zhou, X; OuYang, ZC
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| 刊名 | CHINESE PHYSICS B
 |
| 出版日期 | 2017 |
| 卷号 | 26期号:5页码:50202 |
| 关键词 | Coarse-grained Hybrid Force Field Enhanced Sampling Protein Folding |
| DOI | http://dx.doi.org/10.1088/1674-1056/26/5/050202 |
| 英文摘要 | Coarse-grained (CG) simulations can more efficiently study large conformational changes of biological polymers but usually lose accuracies in the details. Lots of different hybrid models involving multiple different resolutions have been developed to overcome the difficulty. Here we propose a novel effective hybrid CG (hyCG) approach which mixes the fine-grained interaction and its average in CG space to form a more smoothing potential energy surface. The hyCG approximately reproduces the potential of mean force in the CG space, and multiple mixed potentials can be further combined together to form a single effective force field for achieving both high efficiency and high accuracy. We illustrate the hyCG method in Trp-cage and Villin headpiece proteins to exhibit the folding of proteins. The topology of the folding landscape and thus the folding paths are preserved, while the folding is boosted nearly one order of magnitude faster. It indicates that the hyCG approach could be applied as an efficient force field in proteins. |
| 学科主题 | Physics |
| 语种 | 英语 |
| 源URL | [http://ir.itp.ac.cn/handle/311006/22066]  |
| 专题 | 理论物理研究所_理论物理所1978-2010年知识产出 |
| 通讯作者 | Zhou, X (reprint author), Univ Chinese Acad Sci, Sch Phys Sci, Beijing 100049, Peoples R China. |
| 推荐引用方式 GB/T 7714 | Zhou, X ,Lu, YK,Zhou, X,et al. Smoothing potential energy surface of proteins by hybrid coarse grained approach[J]. CHINESE PHYSICS B,2017,26(5):50202. |
| APA | Zhou, X ,Lu, YK,Zhou, X,&OuYang, ZC.(2017).Smoothing potential energy surface of proteins by hybrid coarse grained approach.CHINESE PHYSICS B,26(5),50202. |
| MLA | Zhou, X ,et al."Smoothing potential energy surface of proteins by hybrid coarse grained approach".CHINESE PHYSICS B 26.5(2017):50202. |
入库方式： OAI收割
来源：理论物理研究所
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