most citedMultiple Topology Replica Exchange of Expanded Ensembles (MT-REXEE) for Multidimensional Alchemical Calculations

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physics.bio-ph2025

Improving sampling of binding free energy differences between covalently bound ligands in alternate binding pockets using MT-REXEE

Anika J. Friedman, Jerome M. Fox, Michael R. Shirts

The primary limitation for the application of alchemical free energy methods to a wider variety of complex molecular systems is achieving reasonable sampling. Flexible binding comp…