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题名: Folding Mechanisms of Trefoil Knot Proteins Studied by Molecular Dynamics Simulations and Go-model
作者: Wu, Xue1;  Xu, Peijun2;  Wang, Jinguang3;  Xu, Yong4;  Fu, Ting1;  Zhang, Depeng2;  Zhao, Meixia2;  Liu, Jiahui2;  Shen, Hujun1;  Xiu, Zhilong5;  Li, Guohui1;  Wei, D;  Xu, Q;  Zhao, T;  Dai, H
关键词: Trefoil ;  Knot ;  High-temperature unfolding ;  Go-model ;  Fold
刊名: ADVANCE IN STRUCTURAL BIOINFORMATICS
发表日期: 2015
DOI: 10.1007/978-94-017-9245-5_8
卷: 827, 页:93-110
收录类别: BSCI ;  SCI
文章类型: Article
WOS标题词: Science & Technology ;  Life Sciences & Biomedicine
类目[WOS]: Mathematical & Computational Biology ;  Medical Informatics
研究领域[WOS]: Mathematical & Computational Biology ;  Medical Informatics
英文摘要: Most proteins need to avoid the complex topologies when folding into the native structures, but some proteins with nontrivial topologies have been found in nature. Here we used protein unfolding simulations under high temperature and all-atom Go-model to investigate the folding mechanisms for two trefoil knot proteins. Results show that, the contacts in beta-sheet are important to the formation of knot protein, and if these contacts disappeared, the knot protein would be easy to untie. In the Go-model simulations, the folding processes of the two knot proteins are similar. The compact structures of the two knot proteins with the native contacts in beta-sheet are formed in transition state, and the intermediate state has loose C-terminal. This model also reveals the detailed folding mechanisms for the two proteins.
关键词[WOS]: FREE-ENERGY CALCULATIONS ;  BINDING MECHANISM ;  FRUSTRATION ;  TOPOLOGY ;  FUNNELS
语种: 英语
WOS记录号: WOS:000350428600009
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/146034
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Chinese Acad Sci, Dalian Inst Chem Phys, Lab Mol Modeling & Design, State Key Lab Mol React Dynam, Dalian, Liaoning, Peoples R China
2.Liaoning Normal Univ, Sch Phys & Elect Technol, Dalian, Liaoning, Peoples R China
3.Dalian Med Univ, Affiliated Hosp 1, Dalian, Peoples R China
4.Guangzhou Inst Biomed & Hlth, Guangzhou, Guangdong, Peoples R China
5.Dalian Univ Technol, Sch Life Sci & Technol, Dalian, Peoples R China

Recommended Citation:
Wu, Xue,Xu, Peijun,Wang, Jinguang,et al. Folding Mechanisms of Trefoil Knot Proteins Studied by Molecular Dynamics Simulations and Go-model[J]. ADVANCE IN STRUCTURAL BIOINFORMATICS,2015,827:93-110.
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