醇在脂质双层中的溶解度：界面活性分子的有效巨正则系综模拟。

Alcohol solubility in a lipid bilayer: Efficient grand-canonical simulation of an interfacially active molecule.

机构信息

Materials Science Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA.

出版信息

J Chem Phys. 2010 Feb 14;132(6):064107. doi: 10.1063/1.3314289.

PMID:20151733

Abstract

We derive a new density-biased Monte Carlo technique which preserves detailed balance and improves the convergence of grand-canonical simulations of a species with a strong preference for an interfacial region as compared to the bulk. This density-biasing technique is applied to the solubility of "alcohol" molecules in a mesoscopic model of the lipid bilayer, a system which has anesthetic implications but is poorly understood.

摘要

我们推导出一种新的密度偏倚蒙特卡罗技术，该技术保留了详细平衡，并提高了对界面区域具有强烈偏好的物质的巨正则模拟的收敛性，相比于体相。这种密度偏倚技术应用于脂质双层介观模型中“酒精”分子的溶解度，该体系具有麻醉作用，但理解不足。