The Evolving Demands of Computational Biophysics in the Petascale Computing Era

Speaker:  Rommie E. Amaro, Ph.D.

ABSTRACT:

Advances in structural, chemical, and biophysical data acquisition (e.g., protein structures via X-ray crystallography and near atomic cryoEM, 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.  In this talk I will discuss the evolving needs and demands of computational biophysics in the current transitionary period from peta- to exascale computing. I will emphasize and discuss current computational and data-related bottlenecks related to new capabilities for multiscale 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).

BIO:

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. in Chemical Engineering (1999) and her Ph.D. in Chemistry (2005) from the University of Illinois at Urbana-Champaign. Rommie was a NIH postdoctoral fellow with Prof. J. Andrew McCammon at UC San Diego from 2005-2009, and started her independent research program in 2009 at the University of California, Irvine. In 2012 Rommie moved her lab to the Department of Chemistry and Biochemistry at the UC San Diego. She is the Director of the NIH P41 National Biomedical Computation Resource and a co-Director of the NIH U01 Drug Design Data Resource. Rommie 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 Corwin Hansch Award.