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A Simple Model of Planar Membrane: An Integral Equation Investigation
Journal of Computational Chemistry ( IF 3 ) Pub Date : 2018-11-05 , DOI: 10.1002/jcc.25638
Tomoaki Yagi 1 , Hirofumi Sato 1
Affiliation  

A simple model of a lipid membrane, a binary mixture of saturated lipids and unsaturated lipids, was studied using an integral equation theory. The planar membrane is modeled as mixture of linear and bent molecules in two‐dimensional space, and site–site radial distribution function, Kirkwood–Buff (KB) integral and related quantities were computed over the whole range of the molar fraction to understand their mixing behavior. We found that a close packing of linear molecules is enhanced as the fraction of bent molecules increases, but a long range correlation between the linear molecules is weakened. A high concentration of linear molecules promotes the demixing of linear molecules and bent molecules, and enhances the long range correlation between molecules. This implies that, the higher the concentration of linear molecules, the larger clusters tend to be formed. © 2018 Wiley Periodicals, Inc.

中文翻译:

平面膜的简单模型:积分方程研究

使用积分方程理论研究了脂质膜的简单模型,即饱和脂质和不饱和脂质的二元混合物。平面膜被建模为二维空间中线性和弯曲分子的混合物,并在整个摩尔分数范围内计算了位点径向分布函数、柯克伍德-巴夫 (KB) 积分和相关量,以了解它们的混合行为。我们发现线性分子的紧密堆积随着弯曲分子的分数增加而增强,但线性分子之间的长程相关性减弱。高浓度的线性分子促进了线性分子和弯曲分子的分层,增强了分子之间的长程相关性。这意味着,线性分子的浓度越高,倾向于形成较大的集群。© 2018 Wiley Periodicals, Inc.
更新日期:2018-11-05
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