MOLECULAR-DYNAMICS SIMULATIONS OF A LIPID BILAYER AND OF HEXADECANE - AN INVESTIGATION OF MEMBRANE FLUIDITY
MOLECULAR-DYNAMICS SIMULATIONS OF A LIPID BILAYER AND OF HEXADECANE - AN INVESTIGATION OF MEMBRANE FLUIDITY
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DOI：
10.1126/science.8211140
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发表时间：
1993-10-08
期刊：
影响因子：
56.9
通讯作者：
PASTOR, RW
中科院分区：
文献类型：
--
作者：
VENABLE, RM;ZHANG, YH;PASTOR, RW
分子动力学模拟的流体相二棕榈酰磷脂酰胆碱脂质双层在水和纯十六烷的报告和核磁共振自旋晶格弛豫和准弹性中子散射数据进行比较。在本模拟的100皮秒时间尺度上，膜内部和纯十六烷中的碳的再取向动力学实际上没有差异。考虑到计算的快速重取向相关时间和“微观”的横向扩散的脂质表现出良好的协议与实验结果，它的结论是，明显的高粘度的膜是更密切相关的表面上的分子相互作用，而不是在内部。
Molecular dynamics simulations of a fluid-phase dipalmitoyl phosphatidylcholine lipid bilayer in water and of neat hexadecane are reported and compared with nuclear magnetic resonance spin-lattice relaxation and quasi-elastic neutron scattering data. On the 100-picosecond time scale of the present simulations, there is effectively no difference in the reorientational dynamics of the carbons in the membrane interior and in pure hexadecane. Given that the calculated fast reorientational correlation times and the ''microscopic'' lateral diffusion of the lipids show excellent agreement with the experimental results, it is concluded that the apparently high viscosity of the membrane is more closely related to molecular interactions on the surface rather than in the interior.