Interfacing molecular dynamics and macro-scale simulations for lipid bilayer vesicles
Interfacing molecular dynamics and macro-scale simulations for lipid bilayer vesicles
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DOI：
10.1016/s0006-3495(02)75228-4
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发表时间：
2002-08-01
影响因子：
3.4
通讯作者：
Voth, GA
中科院分区：
文献类型：
--
作者：
Ayton, G;Smondyrev, AM;Voth, GA
一个巨大的单层囊泡（GUV）的连续水平模型桥接到相应的原子模型的二肉豆蔻酰磷脂酰胆碱（DMPC）双层在不同的胆固醇浓度通过计算的体积模量。的体积模量和其他微观确定的参数被传递到一个连续级的模型操作的时间和长度尺度的数量级超出这是可访问的原子级模拟。所使用的连续级模拟方法是物质点方法（MPM），这里使用的特殊变化利用了许多GUV的球形性质。由于溶剂浓度变化的渗透压梯度被纳入连续水平的模拟，导致囊泡的渗透溶胀。然后，该模型扩展到治疗DMPC和胆固醇的混合物，其中考虑不同组成的小域。
A continuum-level model for a giant unilamellar vesicle (GUV) is bridged to a corresponding atomistic model of a dimyristoylphosphatidylcholine (DMPC) bilayer at various cholesterol concentrations via computation of the bulk modulus. The bulk modulus and other microscopically determined parameters are passed to a continuum-level model operating in time- and length-scales orders of magnitude beyond that which is accessible by atomistic-level simulation. The continuum-level simulation method used is the material point method (MPM), and the particular variation used here takes advantage of the spherical nature of many GUVs. An osmotic pressure gradient due to a solvent concentration change is incorporated into the continuum-level simulation, resulting in osmotic swelling of the vesicle. The model is then extended to treat mixtures of DMPC and cholesterol, where small domains of different composition are considered.