A Simulation Study of the Self-Assembly of Coarse-Grained Skin Lipids.
A Simulation Study of the Self-Assembly of Coarse-Grained Skin Lipids.
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DOI：
10.1039/c2sm07204a
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发表时间：
2012-05-07
期刊：
影响因子：
3.4
通讯作者：
McCabe C
中科院分区：
文献类型：
--
作者：
Hadley KR;McCabe C
计算机模拟是一种很有吸引力的手段，通过它来探测生物膜中脂质的自组装和分子水平的组织。在这项工作中，我们研究了一个简单的皮肤脂质系统，以证明用于脂肪酸，胆固醇和水的粗粒模型自组装的能力，从而验证了用于进一步研究在皮肤最外层发现的复杂脂质混合物的模型。具体而言，预测正确的自组装结构的分子动力学模拟的模型的能力进行比较，对那些实验和预组装双层的全原子模拟。阐明了分子间相互作用的本质及其在自组装过程中的作用，建立了自组装的动力学模型。此外，粗粒模型已被用来表征不同的胆固醇组合物对双层性质的影响，以及在胆固醇存在下由短链和长链脂肪酸引起的双层不稳定的机制。
Computer simulations are an attractive means by which to probe the self-assembly and molecular level organization of lipids in biological membranes. In this work, we study a simple skin lipid system to demonstrate the ability of the coarse-grained models used for fatty acids, cholesterol, and water to self-assemble, thus validating the models for use in further studies of the complex lipid mixtures found in the outermost layer of the skin. Specifically, the ability of the models to predict the correct self-assembled structures from molecular dynamics simulations is compared against those seen experimentally and from all-atom simulations of preassembled bilayers. The nature of the molecular interactions and their roles in the self-assembly process is elucidated and heuristics for self-assembly established. Additionally, the coarse-grained models have been used to characterize the effect of varying cholesterol composition on bilayer properties and the mechanism of bilayer destabilization by short and long chain fatty acids in the presence of cholesterol.