Professor Rommie Amaro
Department of Chemistry and Biochemistry
U. of California - San Diego
San Diego, CA

Monday, April 25, 2016
3:00 pm (CT)
3269 Beckman Institute

Abstract

With exascale computing power on the horizon, computational studies have the opportunity to make unprecedented contributions to drug discovery efforts. Steady increases in computational power, coupled with improvements in the underlying algorithms and available structural experimental data, are enabling new paradigms for discovery, wherein computationally predicted ensembles from large-scale biophysical simulations are being used in rational drug design efforts. Such investigations are driving discovery efforts in collaboration with leading experimentalists. I will describe our work in this area that has provided key insights into the systematic incorporation of structural information resulting from state-of- the-art biophysical simulations into protocols for inhibitor and drug discovery, with emphasis on the discovery of novel druggable pockets that may not be apparent in crystal structures. I will close with a brief discussion of the new tools and technologies, which we are developing in collaboration with the National Biomedical Computation Resource, that are allowing us to bring molecular details into cellular environments, to promote understanding of biological phenomena across diverse scales of biological organization.