Brownian dynamics with hydrodynamic interactions

作者：Donald L. Ermak, James Andrew McCammon · 发表于：The Journal of Chemical Physics · 年份：1978 · DOI：10.1063/1.436761 · 被引用次数：2523 · 研究领域：Spectroscopy and Quantum Chemical Studies、Protein Structure and Dynamics、Material Dynamics and Properties

A method for simulating the Brownian dynamics of N particles with the inclusion of hydrodynamic interactions is described. The particles may also be subject to the usual interparticle or external forces (e.g., electrostatic) which have been included in previous methods for simulating Brownian dynamics of particles in the absence of hydrodynamic interactions. The present method is derived from the Langevin equations for the N particle assembly, and the results are shown to be consistent with the corresponding Fokker–Planck results. Sample calculations on small systems illustrate the importance of including hydrodynamic interactions in Brownian dynamics simulations. The method should be useful for simulation studies of diffusion limited reactions, polymer dynamics, protein folding, particle coagulation, and other phenomena in solution.