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Advance in Structural Bioinformatics pp 19–32Cite as

Advancement of Polarizable Force Field and Its Use for Molecular Modeling and Design

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Part of the book series: Advances in Experimental Medicine and Biology ((AEMB,volume 827))

Abstract

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.

Peijun Xu, Huiying Chu and Jinguang Wang have been contributed equally to this paper.

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Authors and Affiliations

  1. Laboratory of Molecular Modeling and Design, State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Science, Dalian, Liaoning, China

    Peijun Xu, Huiying Chu & Guohui Li

  2. The First Affiliated Hospital, Dalian Medical University, Dalian, China

    Jinguang Wang

  3. School of Physics and Electronic Technology, Liaoning Normal University, Dalian, Liaoning, China

    Peijun Xu, Jiahui Liu, Meixia Zhao, Depeng Zhang, Yingchen Mao, Beibei Li & Yang Ding

  4. Guangzhou Institute of Biomedicine and Health, Guangzhou, China

    Yong Xu

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  1. Peijun Xu
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  2. Jinguang Wang
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  3. Yong Xu
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  10. Yang Ding
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Correspondence to Guohui Li .

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Editors and Affiliations

  1. Shanghai JiaoTong University, Shanghai, China

    Dongqing Wei

  2. Shanghai Jiao Tong University, Shanghai, China

    Qin Xu

  3. Shanghai Jiao Tong University, Shanghai, China

    Tangzhen Zhao

  4. Shanghai Jiao Tong University, Shanghai, China

    Hao Dai

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Xu, P. et al. (2015). Advancement of Polarizable Force Field and Its Use for Molecular Modeling and Design. In: Wei, D., Xu, Q., Zhao, T., Dai, H. (eds) Advance in Structural Bioinformatics. Advances in Experimental Medicine and Biology, vol 827. Springer, Dordrecht. https://doi.org/10.1007/978-94-017-9245-5_3

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