M. K. Gilson

Development of Highly Selective Epoxyketone-based Plasmodium Proteasome Inhibitors with Negligible Cytotoxicity

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

Automated docking refinement and virtual compound screening with absolute binding free energy calculations

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.

The SAMPL6 SAMPLing challenge: Assessing the reliability and efficiency of binding free energy calculations

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

A Thermodynamic Limit on the Role of Self-Propulsion in Enhanced Enzyme Diffusion

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

Overview of the SAMPL6 host-guest binding affinity prediction challenge

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

Accounting for Apparent Deviations between Calorimetric and van’t Hoff Enthalpies

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.

Predicting binding free energies: Frontiers and benchmarks

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