Talk at the Spring ACS Meeting on Overcoming Order/Disorder Transitions during Alchemical Transformations

Post date: Apr 3, 2019 5:39:46 PM

The talk (see slides below) is a contribution to an exciting symposium on conformational sampling organized by Pratyush Tiwari, Ao Ma, and Wei Yang. It presents research that shows that the convergence of protein-ligand alchemical binding free energy calculations is often hampered by order/disorder transitions and that these can be circumvented by simulating ensembles other than the canonical ensemble.