Computing cures: discovery through the lens of a computational microscope

DeWitt Stetten Jr. Lecture | Wednesday, October 25, 2017 | 3:00 to 4:00 p.m. ET

Rommie E. Amaro, Ph.D.

Professor and Shuler Scholar

UC San Diego

Website

Summary

Dr. Amaro’s scientific interests lie at the intersection of computer-aided drug discovery and biophysical simulation methods. She has a long-standing interest in incorporating structural and dynamical information derived from all-atom molecular dynamics simulations in drug discovery programs, and has worked in a variety of disease areas, including infectious diseases and cancer. Her lab’s work on p53 revealed a novel druggable pocket that clarified the mechanism of action for a compound in clinical trials. This work served as the basis for the formation of a start-up company related to the development of p53 reactivation drugs, Actavalon, Inc. Dr. Amaro is a co-founder, on the scientific advisory board, and an equity shareholder in Actavalon, Inc.

Her scientific vision revolves around the continued development of molecular dynamics simulations in drug discovery programs, particularly in expanding the range and complexity of molecular constituents represented in such simulations, and novel multiscale methods for elucidating their time dependent dynamics. She is the director of the NIH P41 National Biomedical Computation Resource and a co-director of the NIH U01 Drug Design Data Resource.