March 16, 2021
Alex Wade has just published his recent work on explicit solvent alchemical free-energy methods to maximize ligand binding affinity by optimizing partial. This methodology can be applied to known ligand–protein complexes to determine an optimized set of ligand partial atomic changes.
Read it at the journal website: https://pubs.acs.org/doi/abs/10.1021/acs.jctc.9b00976