基于分子动力学模拟的脂质双层膜的力学性质
Mechanical properties of lipid bilayers from molecular dynamics simulation.
作者信息
Venable Richard M, Brown Frank L H, Pastor Richard W
机构信息
Laboratory of Computational Biology, National Heart, Lung, and Blood Institute, National Institutes of Health, Bethesda, MD 20892, United States.
Department of Chemistry and Biochemistry, and Department of Physics, University of California, Santa Barbara, CA 93106, United States.
出版信息
Chem Phys Lipids. 2015 Nov;192:60-74. doi: 10.1016/j.chemphyslip.2015.07.014. Epub 2015 Jul 31.
Abstract
Lipid areas (Aℓ), bilayer area compressibilities (KA), bilayer bending constants (KC), and monolayer spontaneous curvatures (c0) from simulations using the CHARMM36 force field are reported for 12 representative homogenous lipid bilayers. Aℓ (or their surrogate, the average deuterium order parameter in the "plateau region" of the chain) agree very well with experiment, as do the KA. Simulated KC are in near quantitative agreement with vesicle flicker experiments, but are somewhat larger than KC from X-ray, pipette aspiration, and neutron spin echo for saturated lipids. Spontaneous curvatures of bilayer leaflets from the simulations are approximately 30% smaller than experimental values of monolayers in the inverse hexagonal phase.
摘要
报告了使用CHARMM36力场模拟得到的12种代表性均质脂质双层的脂质面积（Aℓ）、双层面积压缩性（KA）、双层弯曲常数（KC）和单层自发曲率（c0）。Aℓ（或其替代指标，即链“平台区”的平均氘序参数）与实验结果非常吻合，KA也是如此。模拟得到的KC与囊泡闪烁实验结果几乎在数量上一致，但对于饱和脂质，其值比X射线、移液管抽吸和中子自旋回波实验得到的KC略大。模拟得到的双层小叶自发曲率比反六角相中单层的实验值小约30%。
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