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题名: Advancement of Polarizable Force Field and Its Use for Molecular Modeling and Design
作者: Xu, Peijun1, 4;  Wang, Jinguang2;  Xu, Yong3;  Chu, Huiying1;  Liu, Jiahui4;  Zhao, Meixia4;  Zhang, Depeng4;  Mao, Yingchen4;  Li, Beibei4;  Ding, Yang4;  Li, Guohui1;  Wei, D;  Xu, Q;  Zhao, T;  Dai, H
关键词: Polarizable force field ;  AMOEBA ;  Fluctuating charge model ;  Induced point dipole model ;  Molecular modeling
刊名: ADVANCE IN STRUCTURAL BIOINFORMATICS
发表日期: 2015
DOI: 10.1007/978-94-017-9245-5_3
卷: 827, 页:19-32
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: The most important requirement of biomolecular modeling is to deal with electrostatic energies. The electrostatic polarizability is an important part of electrostatic interaction for simulation systems. However, AMBER, CHARMM, OPLS, GROMOS, MMFF force fields etc. used in the past mostly apply fixed atomic center point charge to describe electrostatic energies, and are not sufficient for considering the influence of the electrostatic polarization. The emergence of polarizable force fields has solved this problem. In recent years, quickly developed polarizable force fields have involved a lot of fields. The chapter relating to polarizable force fields spread over several aspects. Firstly, we reviewed the history of the classical force fields and compared with polarizable force fields to elucidate the advancements of polarizable force fields. Secondly, it is introduced that the application of polarizable force fields to small molecules and biological macromolecules simulation, including molecular design. Finally, a brief development trend and perspective is given on rapidly growing polarizable force fields.
关键词[WOS]: INTERMOLECULAR POTENTIAL FUNCTION ;  FREE-ENERGY CALCULATIONS ;  SOLVATION FREE-ENERGIES ;  BINDING FREE-ENERGY ;  DYNAMICS SIMULATIONS ;  LIQUID SIMULATIONS ;  ELECTROSTATIC MODEL ;  OPTICAL-PROPERTIES ;  QUANTUM-CHEMISTRY ;  PROTEINS
语种: 英语
WOS记录号: WOS:000350428600004
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/146024
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.Dalian Med Univ, Affiliated Hosp 1, Dalian, Peoples R China
3.Guangzhou Inst Biomed & Hlth, Guangzhou, Guangdong, Peoples R China
4.Liaoning Normal Univ, Sch Phys & Elect Technol, Dalian, Liaoning, Peoples R China

Recommended Citation:
Xu, Peijun,Wang, Jinguang,Xu, Yong,et al. Advancement of Polarizable Force Field and Its Use for Molecular Modeling and Design[J]. ADVANCE IN STRUCTURAL BIOINFORMATICS,2015,827:19-32.
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