SC17 Preview: Molecular Simulation at the Mesoscale

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We are building detailed molecular models of biological systems and simulating their time-dependent dynamics at scales never before possible using high performance computing

SC17 will continue its HPC Matters Plenary session series this year with a talk on Molecular Simulation at the Mesoscale. The session takes place Nov. 16 at 9:15 am.

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 now make the application of computational methods 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.

About the Speaker:

Dr. Rommie E. Amaro

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.

Registration is now open for SC17, which takes place Nov. 12-17 in Denver.

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