Effects of PHB and SFC charge models on the side chain-side chain interactions in the simulation of β-hairpins

被引：2
|
作者：
Zhang, Zhihan [1 ,2 ]
Sun, Tiedong [3 ]
Li, Liben [1 ,2 ]
Zhang, Dawei [1 ,2 ]
机构：
[1] Henan Univ Sci & Technol, Sch Phys & Engn, Luoyang 471023, Peoples R China
[2] Henan Univ Sci & Technol, Henan Key Lab Photoelect Energy Storage Mat & App, Luoyang 471023, Peoples R China
[3] Nanyang Technol Univ, Sch Biol Sci, Singapore 637551, Singapore
来源：
CHEMICAL PHYSICS LETTERS | 2019年 / 736卷
基金：
中国国家自然科学基金;
关键词：
PARTICLE MESH EWALD; ELECTROSTATIC POLARIZATION; FORCE-FIELD; MOLECULAR-DYNAMICS; HYDROGEN-BOND; PROTEINS; MINIMIZATION; TEMPERATURE; STABILITY; HELIX;
D O I：
10.1016/j.cplett.2019.136801
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
In view of the recent development of polarizable force fields namely polarizable hydrogen bond (PHB) and semi-fluctuating charge (SFC) developed by Zhang's group, we would like to explore the effects of these two models on side chain-side chain interactions through the simulation of two beta-hairpins. The results show that the PHB model strengthens but the SFC model weakens side chain-side chain interactions in our studies. Through this study, we aim to have a more comprehensive understanding of these two models which only focus on the charge updating of backbone atoms.
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页数：7
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