Polarizable force field development for lipids and their efficient applications in membrane proteins

被引:7
|
作者
Chu, Huiying [1 ]
Cao, Liaoran [1 ]
Peng, Xiangda [1 ]
Li, Guohui [1 ]
机构
[1] Chinese Acad Sci, Dalian Inst Chem Phys, Lab Mol Modeling & Design, State Key Lab Mol React Dynam, Dalian, Peoples R China
关键词
MOLECULAR-DYNAMICS SIMULATIONS; COARSE-GRAINED MODEL; GRAMICIDIN-A CHANNEL; MONOVALENT IONS LI+; FREE-ENERGY PROFILE; X-RAY-SCATTERING; CHARGE EQUILIBRATION; FLUCTUATING CHARGE; ATOMIC MULTIPOLE; WATER INTERFACE;
D O I
10.1002/wcms.1312
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
Polarizable force fields have been developed due to the intrinsic problem of additive force fields in modeling electrostatic interactions. Because of the capability to accurately describe the behavior of systems with significant changes in their electrostatic environments, polarizable force fields might be a decent tool to study membrane-related systems, such as lipid bilayers, though not so much progresses have been made. In this overview article we described the developments of a variety of polarizable force fields, including the corresponding theories, benchmark examples, and more specifically we were focused on the applications on lipid membranes. (C) 2017 John Wiley & Sons, Ltd
引用
收藏
页数:18
相关论文
共 50 条
  • [21] Development of polarizable force field for the prediction of molecular crystal structures
    Nakayama, Naofumi
    Obata, Shigeaki
    Ohta, Kazuo
    Goto, Hitoshi
    ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES, 2008, 64 : C207 - C207
  • [22] COMP 93-Development of polarizable force field for ions
    Ren, Pengyu
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2008, 236
  • [23] Drude Polarizable Force Field for Molecular Dynamics Simulations of Saturated and Unsaturated Zwitterionic Lipids
    Li, Hui
    Chowdhary, Janamejaya
    Huang, Lei
    He, Xibing
    MacKerell, Alexander D., Jr.
    Roux, Benoit
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2017, 13 (09) : 4535 - 4552
  • [24] An Empirical Polarizable Force Field Based on the Classical Drude Oscillator Model: Development History and Recent Applications
    Lemkul, Justin A.
    Huang, Jing
    Roux, Benoit
    MacKerell, Alexander D., Jr.
    CHEMICAL REVIEWS, 2016, 116 (09) : 4983 - 5013
  • [25] POSSIM: Parameterizing Complete Second-Order Polarizable Force Field for Proteins
    Li, Xinbi
    Ponomarev, Sergei Y.
    Sigalovsky, Daniel L.
    Cvitkovic, John P.
    Kaminski, George A.
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2014, 10 (11) : 4896 - 4910
  • [26] Current status of the CHARMM Classical Drude oscillator polarizable force field for proteins
    Lopes, Pedro E. M.
    MacKerell, Alexander D., Jr.
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2012, 244
  • [27] Polarizable force field OPLS-AAP applied to proteins and carbon surfaces
    Schyman, Patric
    Jorgensen, William L.
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2013, 245
  • [28] A Polarizable Atomic Multipole-Based Force Field for Molecular Dynamics Simulations of Anionic Lipids
    Chu, Huiying
    Peng, Xiangda
    Li, Yan
    Zhang, Yuebin
    Li, Guohui
    MOLECULES, 2018, 23 (01):
  • [29] Development of the Charmm Polarizable Force Field for Polypeptides Based on Drude Oscillators
    Lopes, Pedro E. M.
    Zhu, Xiao
    Lau, Albert
    Roux, Benoit
    MacKerell, Alexander D., Jr.
    BIOPHYSICAL JOURNAL, 2011, 100 (03) : 612 - 612
  • [30] Polarizable Force Field Development and Molecular Dynamics Simulations of Ionic Liquids
    Borodin, Oleg
    JOURNAL OF PHYSICAL CHEMISTRY B, 2009, 113 (33): : 11463 - 11478