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Albany 2019: 20th Conversation - Abstracts

category image Albany 2019
Conversation 20
June 11-15 2019
Adenine Press (2019)

Calculation of protein-ligand and protein-protein binding affinities using free energy perturbation theory

Over the past several years, free energy perturbation (FEP) molecular dynamics simulation methods have been shown to be capable of achieving useful prediction of protein-ligand binding affinities, with a root mean square error on the order of 1 kcal/mole. Recently, results of similar quality have been obtained for protein-protein binding affinities as well. At present, high resolution structural data is required as a starting point for these calculations to succeed. We will outline the methodological advances enabling reliable and accurate results to be obtained, and discuss applications to structure based drug discovery. Finally, a brief discussion of new induced fit docking methods, which will enable FEP to be effectively utilized in the absence of a high resolution crystal structure, will be presented.

Richard A. Friesner

Chemistry, 3000 Broadway
Columbia University
New York NY 10027
Email: raf8@columbia.edu