Department of Theoretical Biophysics, Max Planck Institute of Biophysics, Max-von-Laue Straße 3, 60438 Frankfurt am Main, Germany.
Institute for Biophysics, Goethe University, 60438 Frankfurt am Main, Germany.
Phys Rev Lett. 2018 Jun 29;120(26):268104. doi: 10.1103/PhysRevLett.120.268104.
By performing molecular dynamics simulations with up to 132 million coarse-grained particles in half-micron sized boxes, we show that hydrodynamics quantitatively explains the finite-size effects on diffusion of lipids, proteins, and carbon nanotubes in membranes. The resulting Oseen correction allows us to extract infinite-system diffusion coefficients and membrane surface viscosities from membrane simulations despite the logarithmic divergence of apparent diffusivities with increasing box width. The hydrodynamic theory of diffusion applies also to membranes with asymmetric leaflets and embedded proteins, and to a complex plasma-membrane mimetic.
通过对高达 1320 万个粗粒化粒子在半微米大小盒子中的分子动力学模拟，我们表明流体动力学定量解释了在膜中扩散脂质、蛋白质和碳纳米管的有限尺寸效应。由此产生的 Oseen 修正允许我们从膜模拟中提取无限系统扩散系数和膜表面粘度，尽管表观扩散率随着盒子宽度的增加呈对数发散。扩散的流体力学理论也适用于具有不对称小叶和嵌入蛋白质的膜，以及复杂的质膜模拟物。
