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20232025
most citedMachine-learned molecular mechanics force field for the simulation of protein-ligand systems and beyond

48 citations · 53 across the 2 of their papers we have counts for

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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…