Abstract
Replica exchange with solute tempering (REST) is a variant of the popular replica exchange (REX) method that is particularly suitable for enhanced sampling of protein conformational equilibria in explicit solvent. In REST, only the selected “solute” portion of the original Hamiltonian is scaled and subjected to effective tempering, requiring much fewer numbers of replicas for covering the same temperature range compared to the traditional REX. The efficiency of simulating protein folding ab initio even be further improved by REST2 where the energy gaps between low-to-high temperature replicas are narrowed to allow for more frequent reverse transitions as the solute-solvent interactions are weakened.
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