Brownian Dynamics Simulations of Proteins in the Presence of Surfaces: Long-Range Electrostatics and Mean-Field Hydrodynamics.
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DOI: 10.1021/acs.jctc.0c01312
Abstract: Simulations of macromolecular diffusion and adsorption in confined environments can offer valuable mechanistic insights into numerous biophysical processes. In order to model solutes at atomic detail on relevant time scales, Brownian dynamics simulations can be… read more here.
Keywords: electrostatics; hydrodynamics; presence surfaces; brownian dynamics ... See more keywords