侧链
链条(单位)
电荷(物理)
化学物理
化学
材料科学
结晶学
物理
有机化学
聚合物
量子力学
作者
Zhihan Zhang,Tiedong Sun,Liben Li,Dawei Zhang
标识
DOI:10.1016/j.cplett.2019.136801
摘要
• Polarizable force fields PHB and SFC were applied to simulate two β-hairpins. • Their effects on side chain-side chain interaction were examined. • Future force fields require consideration of both backbone H bonds and side chains. 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 β-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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