Department of Biological, Chemical and Physical Sciences and Center for the Molecular Study of Condensed Soft Matter, Illinois Institute of Technology, Chicago, Illinois 60616, USA.
J Chem Phys. 2010 Feb 14;132(6):065104. doi: 10.1063/1.3314729.
The organizational properties of complex lipid mixtures can give rise to functionally important structures in cell membranes. In model membranes, ternary lipid-cholesterol (CHOL) mixtures are often used as representative systems to investigate the formation and stabilization of localized structural domains ("rafts"). In this work, we describe a self-consistent mean-field model that builds on molecular dynamics simulations to incorporate multiple lipid components and to investigate the lateral organization of such mixtures. The model predictions reveal regions of bimodal order on ternary plots that are in good agreement with experiment. Specifically, we have applied the model to ternary mixtures composed of dioleoylphosphatidylcholine:18:0 sphingomyelin:CHOL. This work provides insight into the specific intermolecular interactions that drive the formation of localized domains in these mixtures. The model makes use of molecular dynamics simulations to extract interaction parameters and to provide chain configuration order parameter libraries.
复杂脂质混合物的组织特性可以在细胞膜中产生具有重要功能的结构。在模型膜中，通常使用三元脂质-胆固醇 (CHOL) 混合物作为代表性系统来研究局部结构域（“筏”）的形成和稳定。在这项工作中，我们描述了一个自洽的平均场模型，该模型基于分子动力学模拟来包含多个脂质成分，并研究这些混合物的侧向组织。模型预测揭示了三元图上双模态有序的区域，与实验结果吻合良好。具体来说，我们已经将模型应用于由二油酰基磷脂酰胆碱：18:0 神经鞘磷脂：CHOL 组成的三元混合物。这项工作深入了解了驱动这些混合物中局部域形成的特定分子间相互作用。该模型利用分子动力学模拟来提取相互作用参数，并提供链构象有序参数库。
