Enabling Chemical Discovery Through the Lens of a Computational Microscope
Dr. Rommie Amaro
Chemistry and Biochemistry
University of California San Diego
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 will help drive discovery efforts and experimental work on these systems in collaboration with leading experimentalists. Professor Amaro will describe her 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.
The following is a link to the presentation (pdf file extension).