Multiple scaling replica exchange for the conformational sampling of biomolecules in explicit water.

A multiple scaling replica exchange method for the efficient conformational sampling of biomolecular systems in explicit solvent is presented. The method is a combination of the replica exchange with solute tempering (REST) technique and a Tsallis biasing potential. The Tsallis biasing increases the sampling efficiency, while the REST minimizes the number of replicas needed. Unbiased statistics can be obtained by reweighting of the data using a weighted histogram analysis technique. The method is illustrated by its application to a ten residue peptide in explicit water.