Multiscale Simulation of Protein Hydration Using the SWINGER Dynamical Clustering Algorithm.
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DOI: 10.1021/acs.jctc.7b01129
Abstract: To perform computationally efficient concurrent multiscale simulations of biological macromolecules in solution, where the all-atom (AT) models are coupled to supramolecular coarse-grained (SCG) solvent models, previous studies resorted to modified AT water models, such as… read more here.
Keywords: protein; water; clustering algorithm; multiscale simulation ... See more keywords