Advances in structural, chemical, and biophysical data acquisition (e.g., protein structures via X-ray crystallography and near atomic cryo-EM, isothermal calorimetry, etc.), coupled with the continued exponential growth in computing power and advances in the underlying algorithms are opening a new era for the simulation of biological systems at the molecular level, and at scales never before reached.
We are developing new capabilities for multi-scale dynamic simulations that cross spatial scales from the molecular (angstrom) to cellular ultrastructure (near micron), and temporal scales from the picoseconds of macromolecular dynamics to the physiologically important time scales of organelles and cells (milliseconds to seconds).
Our efforts are driven by the outstanding and persistent advances in peta- and exa-scale computing and availability of multi-modal biological datasets, as well as by gaps in current abilities to connect across scales where it is already clear that new approaches will result in novel fundamental understanding of biological phenomena or open new therapeutic avenues.
About the Speaker:
Dr. Rommie E. Amaro is a Professor and Shuler Scholar in the Department of Chemistry and Biochemistry at the University of California, San Diego. She received her B.S. (Chemical Engineering, 1999) and Ph.D. (Chemistry, 2005) from the University of Illinois at Urbana-Champaign.
She was a NIH postdoctoral fellow with Andy McCammon (UCSD). Dr. Amaro is the recipient of an NIH New Innovator Award, the Presidential Early Career Award for Scientists and Engineers, the ACS COMP OpenEye Outstanding Junior Faculty Award, the ACS Kavli Foundation Emerging Leader in Chemistry National Lecturer, and the 2016 Corwin Hansch Award.
She is the Director of the NIH P41 National Biomedical Computation Resource and a co-Director of the NIH U01 Drug Design Data Resource. Her research is broadly concerned with the development and application of state-of-the-art multiscale computational methods to address outstanding questions in drug discovery and molecular and cellular biophysics.