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Hydrodynamic coupling for particle-based solvent-free membrane models
The Journal of Chemical Physics ( IF 3.1 ) Pub Date : 2021-09-17 , DOI: 10.1063/5.0061623
Mohsen Sadeghi 1 , Frank Noé 1
Affiliation  

The great challenge with biological membrane systems is the wide range of scales involved, from nanometers and picoseconds for individual lipids to the micrometers and beyond millisecond for cellular signaling processes. While solvent-free coarse-grained membrane models are convenient for large-scale simulations and promising to provide insight into slow processes involving membranes, these models usually have unrealistic kinetics. One major obstacle is the lack of an equally convenient way of introducing hydrodynamic coupling without significantly increasing the computational cost of the model. To address this, we introduce a framework based on anisotropic Langevin dynamics, for which major in-plane and out-of-plane hydrodynamic effects are modeled via friction and diffusion tensors from analytical or semi-analytical solutions to Stokes hydrodynamic equations. Using this framework, in conjunction with our recently developed membrane model, we obtain accurate dispersion relations for planar membrane patches, both free-standing and in the vicinity of a wall. We briefly discuss how non-equilibrium dynamics is affected by hydrodynamic interactions. We also measure the surface viscosity of the model membrane and discuss the affecting dissipative mechanisms.

中文翻译:

基于粒子的无溶剂膜模型的流体动力耦合

生物膜系统的巨大挑战是涉及的尺度范围很广,从单个脂质的纳米和皮秒到细胞信号传递过程的微米和超过毫秒。虽然无溶剂粗粒膜模型便于大规模模拟,并有望深入了解涉及膜的缓慢过程,但这些模型通常具有不切实际的动力学。一个主要障碍是缺乏一种同样方便的方法来引入流体动力耦合而不显着增加模型的计算成本。为了解决这个问题,我们引入了一个基于各向异性朗之万动力学的框架,其中主要的平面内和平面外流体动力学效应是通过摩擦和扩散张量从斯托克斯流体动力学方程的解析或半解析解来建模的。使用这个框架,结合我们最近开发的膜模型,我们获得了平面膜片的准确色散关系,无论是独立的还是在墙附近。我们简要讨论了流体动力学相互作用如何影响非平衡动力学。我们还测量模型膜的表面粘度并讨论影响耗散机制。我们简要讨论了流体动力学相互作用如何影响非平衡动力学。我们还测量模型膜的表面粘度并讨论影响耗散机制。我们简要讨论了流体动力学相互作用如何影响非平衡动力学。我们还测量模型膜的表面粘度并讨论影响耗散机制。
更新日期:2021-09-21
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