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30 years of free energy perturbation theory: From free energies of hydration to drug discovery

Opening Session

Presented by William Jorgensen

Abstract

FEP 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, conformational equilibria, reactions in solution, and protein-ligand binding. An overview of our FEP efforts beginning with the ethane to methanol calculation in 1985 and leading to our recent discoveries of extraordinarily potent anti-HIV agents and inhibitors of human macrophage migration inhibitory factor (MIF) will be presented.