My research focuses on free energy calculations for protein-ligand systems, with the goal of improving the accuracy and scalability of binding thermodynamics predictions. I develop scalable estimators of potential energy landscapes to support efficient physics-based virtual screening at scale.
- jhml@berkeley.edu
- 260 Stanley Hall
I am interested in understanding liquid interfaces and their potential for altering chemical reactivity. To this end, I develop models for the experimentally obtained spectra of these interfaces. I am also interested in understanding adsorption thermodynamics at interfaces to better design chemical systems for specific reactions.
- alacour@lbl.gov
- 260D Stanley Hall