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

来源：

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE | 2017年 / 7卷 / 05期

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

页数：18

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