Acceleration of generalized replica exchange with solute tempering simulations of large biological systems on massively parallel supercomputer.
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DOI: 10.1002/jcc.27124
Abstract: Generalized replica exchange with solute tempering (gREST) is one of the enhanced sampling algorithms for proteins or other systems with rugged energy landscapes. Unlike the replica-exchange molecular dynamics (REMD) method, solvent temperatures are the same… read more here.
Keywords: replica exchange; generalized replica; exchange solute; exchange ... See more keywords