ITP OpenIR  > SCI期刊论文
Lu, YK; Zhou, X; OuYang, ZC; Zhou, X (reprint author), Univ Chinese Acad Sci, Sch Phys Sci, Beijing 100049, Peoples R China.
Smoothing potential energy surface of proteins by hybrid coarse grained approach
Source PublicationCHINESE PHYSICS B
Language英语
KeywordCoarse-grained Hybrid Force Field Enhanced Sampling Protein Folding
AbstractCoarse-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.
2017
Volume26Issue:5Pages:50202
Subject AreaPhysics
DOIhttp://dx.doi.org/10.1088/1674-1056/26/5/050202
Funding OrganizationNational Basic Research Program of China [2013CB932803] ; National Basic Research Program of China [2013CB932803] ; National Basic Research Program of China [2013CB932803] ; National Basic Research Program of China [2013CB932803] ; National Natural Science Foundation of China [11574310, 51561145002] ; National Natural Science Foundation of China [11574310, 51561145002] ; National Natural Science Foundation of China [11574310, 51561145002] ; National Natural Science Foundation of China [11574310, 51561145002] ; Joint NSFC-ISF Research Program ; Joint NSFC-ISF Research Program ; Joint NSFC-ISF Research Program ; Joint NSFC-ISF Research Program ; Israel Science Foundation [51561145002] ; Israel Science Foundation [51561145002] ; Israel Science Foundation [51561145002] ; Israel Science Foundation [51561145002]
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Document Type期刊论文
Identifierhttp://ir.itp.ac.cn/handle/311006/22066
CollectionSCI期刊论文
Corresponding AuthorZhou, X (reprint author), Univ Chinese Acad Sci, Sch Phys Sci, Beijing 100049, Peoples R China.
Recommended Citation
GB/T 7714
Lu, YK,Zhou, X,OuYang, ZC,et al. Smoothing potential energy surface of proteins by hybrid coarse grained approach[J]. CHINESE PHYSICS B,2017,26(5):50202.
APA Lu, YK,Zhou, X,OuYang, ZC,&Zhou, X .(2017).Smoothing potential energy surface of proteins by hybrid coarse grained approach.CHINESE PHYSICS B,26(5),50202.
MLA Lu, YK,et al."Smoothing potential energy surface of proteins by hybrid coarse grained approach".CHINESE PHYSICS B 26.5(2017):50202.
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