Edward B. Miller

The paper uses free energy perturbation to predict ligand efficacy in ion channels by analyzing state-specific binding thermodynamics across multiple families.

This study uses cryo-EM to reveal structural plasticity and ligand promiscuity of CYP3A4, showing multiple conformations and highlighting the F/G loop's role in binding pocket remodeling.

This paper analyzes the binding of 50 type II inhibitors to 348 kinases, showing that protein reorganization significantly contributes to inhibitor selectivity with an AUC of ~0.8.

This paper describes RUPB-61, an orally available PfPKG inhibitor that prevents liver infection by malaria sporozoites and shows activity against drug-resistant isolates.