News & Events‎ > ‎

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

posted Apr 3, 2019, 10:39 AM by Emilio Gallicchio
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.