Dynamical properties of a hydrated lipid bilayer from a multinanosecond molecular dynamics simulation.
Dynamical properties of a hydrated lipid bilayer from a multinanosecond molecular dynamics simulation.
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多纳秒分子动力学模拟的水合脂质双层的动力学特性。
DOI：
10.1016/s0006-3495(01)75894-8
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发表时间：
2001
影响因子：
3.4
通讯作者：
Klein,ML
中科院分区：
文献类型：
--
作者：
Moore,PB;Lopez,CF;Klein,ML
用分子动力学方法研究了完全水合的二肉豆蔻酰磷脂酰胆碱（DMPC）双层膜。该系统由64个DMPC分子和1792个水分子组成，在333 K的温度下在NVE系综中运行了总共10 ns。由此产生的轨迹被用来分析结构和动力学量。基于AMBER力场和SPCE水模型的电子密度、双层间距和有序参数（SCD）与以前的计算和实验数据吻合得很好。模拟揭示了两种类型的横向扩散行为的证据：笼跳跃和二维液体。横向扩散系数为8×10 - 8 cm 2/s。我们描述了旋转运动，并发现脂质尾部旋转（Drot_tail=-0.04rad2/ns）比头部基团旋转（Drot_hg=2.2rad2/ns）慢，头部基团旋转比脂质分子的整体面内旋转（Drot=3.2rad2/ns）慢。
A fully hydrated dimiristoylphosphatidylcholine (DMPC) bilayer has been studied by a molecular dynamics simulation. The system, which consisted of 64 DMPC molecules and 1792 water molecules, was run in the NVE ensemble at a temperature of 333K for a total of 10ns. The resulting trajectory was used to analyze structural and dynamical quantities. The electron density, bilayer spacing, and order parameters (SCD), based on the AMBER forcefield and SPCE water model are in good agreement with previous calculations and experimental data. The simulation reveals evidence for two types of lateral diffusive behavior: cage hopping and that of a two-dimensional liquid. The lateral diffusion coefficient is 8×10−8cm2/s. We characterize the rotational motion, and find that the lipid tail rotation (Drot_tail=−0.04rad2/ns) is slower then the head group rotation (Drot_hg=2.2rad2/ns), which is slower than the overall in plane (Drot=3.2rad2/ns) for the lipid molecule.