A single-trajectory lambda-dynamics protocol coupling OPES biasing with d-AFED conformational acceleration and octanol mass scaling yields solvation free energies and partition coefficients as accurate as replica exchange, with improved agreement with experiment for peptide-like solutes.
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Integrated Alchemical and Conformational Enhanced Sampling for Solvation Free Energy Calculations
A single-trajectory lambda-dynamics protocol coupling OPES biasing with d-AFED conformational acceleration and octanol mass scaling yields solvation free energies and partition coefficients as accurate as replica exchange, with improved agreement with experiment for peptide-like solutes.