多体极化效应与膜偶极势。
Many-body polarization effects and the membrane dipole potential.
机构信息
Department of Biochemistry and Molecular Biology, Center for Integrative Science, University of Chicago, Chicago, Illinois 60637, USA.
出版信息
J Am Chem Soc. 2009 Mar 4;131(8):2760-1. doi: 10.1021/ja806825g.
Abstract
Molecular dynamics simulations of a lipid monolayer at a water-air interface are used to investigate the dipole potential that arises at the water-lipid interface. One simulation explicitly accounts for many-body polarization effects by using a model based on classical Drude oscillators. The dipole potential of the Drude model monolayer is 0.35V in excellent agreement with experimental estimates that range between 0.3 and 0.4V, whereas, a simulation using a nonpolarizable model significantly overestimates the potential with a calculated value of 0.8V. Induced polarization effects in the nonpolar region of the monolayer are found to buffer the residual positive lipid potential that results from competing polarization effects at the polar water/monolayer interface. These results, indicate the utility of the inclusion of many-body polarization effects in empirical force field models of lipids.
摘要
采用分子动力学模拟方法研究了水-气界面处单层脂分子的偶极势能。其中一个模拟通过使用基于经典德劳德振子的模型，明确考虑了多体极化效应。德劳德模型单层脂的偶极势能为 0.35V，与实验估计值（0.3 到 0.4V 之间）非常吻合，而使用不可极化模型的模拟则显著高估了该势能，计算值为 0.8V。在单层脂的非极性区域中发现诱导极化效应，其缓冲了来自极性水/单层脂界面处竞争极化效应的残余正脂分子势能。这些结果表明，在脂类经验力场模型中包含多体极化效应是很有用的。
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