Congratulations to Alex on his cover article in the Journal of Chemical Theory and Computation: “Identification of Optimal Ligand Growth Vectors Using an Alchemical Free-Energy Method“. We present an explicit solvent alchemical free-energy method for optimizing the partial charges of a ligand to maximize the binding affinity with a receptor. This methodology can be applied to known ligand–protein...
Congratulations to Dr Alex Wade on receiving his doctorate. His thesis is entitled “Efficient Methods for Exploring Chemical Space in Computational Drug Discovery”. Alex has joined UCL to work with Professor Peter Coveney.
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.
