Acceleration of generalized replica exchange with solute tempering simulations of large biological systems on massively parallel supercomputer.
Sign Up to like & getrecommendations! Published in 2023 at "Journal of computational chemistry"
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
Re-Balancing Replica Exchange with Solute Tempering for Sampling Dynamic Protein Conformations.
Sign Up to like & getrecommendations! Published in 2023 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.2c01139
Abstract: Replica exchange with solute tempering (REST) is a highly effective variant of replica exchange for enhanced sampling in explicit solvent simulations of biomolecules. By scaling the Hamiltonian for a selected "solute" region of the system,… read more here.
Keywords: replica exchange; exchange solute; exchange; solute solvent ... See more keywords