M. K. Gilson

This study develops highly selective epoxyketone-based proteasome inhibitors effective against Plasmodium falciparum with low cytotoxicity to human cells.

The paper introduces BAT.py, a tool for automated binding free energy calculations to refine docking and screen compounds, showing it is cost-effective and high-throughput.

This study evaluates binding free energy calculation methods using the SAMPL6 challenge, finding variations in efficiency and reproducibility across different systems and methods.

The paper analyzes enzyme self-propulsion and finds that the required propulsion speed and power exceed known active biomolecules and available chemical power.

This paper provides an overview of the SAMPL6 host-guest binding affinity prediction challenge, highlighting methodological improvements and remaining challenges in predicting binding affinities.

This study examines the agreement between calorimetric and van't Hoff binding enthalpies, finding they can agree within 0.4 kcal/mol under typical experimental conditions.

This paper discusses challenges in binding free energy calculations and advocates for benchmark test systems to improve their reliability in drug discovery.