Free-energy calculations have had a revolutionary effect on computational chemistry. In conjunction with molecular dynamics and Monte Carlo simulations, they have enabled the calculation of free energy changes for wide-ranging phenomena including fundamental solution thermodynamics, activation barriers for reactions in solution, host-guest binding, and drug lead optimization. An overview of our FEP efforts beginning in 1985 and leading to recent discoveries of extraordinarily potent inhibitors of the main protease of SARS-CoV-2 will be presented.

Free-energy calculations for drug discovery

ACS Spring 2022

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.