Michael Henry

Alchemical free energy methods have found tremendous success over the last few decades, becoming key components of drug discovery pipelines…

Over the years, alchemical free energy simulation methods have become increasingly popular and successful, often accurately predicting experimentally derived affinities up to the limit of force field accuracy…

Alchemical free energy calculations are widely used to guide compound prioritization in drug discovery, but their performance varies with system complexity and methodological choices…