Cholesterol shows preference for the interior of polyunsaturated lipid
Cholesterol shows preference for the interior of polyunsaturated lipid
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DOI：
10.1021/ja076641c
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发表时间：
2008-01-09
影响因子：
15
通讯作者：
Wassall, Stephen R.
中科院分区：
文献类型：
--
作者：
Marrink, Siewert J.;de Vries, Alex H.;Wassall, Stephen R.
近期的中子散射实验显著表明含多不饱和脂肪酸（PUFA）的脂质与胆固醇之间存在相互排斥。选择性氘代胆固醇/1,2 - 二花生四烯酰磷脂酰胆碱（DAPC）样本显示，固醇的羟基位于双层膜的中心。在此，我们使用一种近期参数化的粗粒模拟模型来阐明这些令人困惑的实验观察结果。通过采用与实验条件紧密相符的模拟设置，我们在很大程度上重现了实验中的中子散射图谱。这些模拟使我们能够详细分析胆固醇的行为；我们发现胆固醇与DAPC的PUFA链之间的相互作用导致固醇的快速翻转速率，并且使固醇更倾向于处于单分子层小叶之间的异常位置。
Recent neutron scattering experiments showed a striking manifestation of the aversion between polyunsaturated fatty acid (PUFA)-containing lipids and cholesterol. Selectively deuterated cholesterol/1,2-diarachidonylphosphabdylcholine (DAPC) samples revealed that the hydroxyl of the sterol resides at the center of the bilayer. Here we use a recently parametrized coarse grain simulation model to shed light on these puzzling experimental observations. Using a simulation setup in close correspondence to the experimental conditions, we reproduce the experimental neutron scattering profiles to a large extent. The simulations allow us to analyze the behavior of cholesterol in detail; we show that the interaction of cholesterol with the PUFA chains of DAPC leads to a fast flip-flop rate for the sterol and an increased preference of the sterol for the unusual location embedded between the monolayer leaflets.