Saturday, March 15

8:00 AM-9:00 AM
Chair: Charles H. Koelbel, Rice University
Greenway C-H

High-Performance Computing in Biomolecular Simulation

High-performance computation offers both challenges and opportunities for improved modeling in structural biology. Numerous standard codes are now available on a wide range of platforms. These codes are being used to do simulations of systems that are an order of magnitude larger than previously possible, and for a significantly smaller cost. We describe the development of some parallel iterative techniques for solving boundary value problems for elliptic partial differential equations. We contrast implementations on distributed-memory and shared-memory scalable parallel processors. We will indicate the type of biological model that requires parallel solution on some of the largest machines available today. We also describe similar successes to parallelize existing codes for molecular dynamics and their use on biological systems. Finally, we will mention recent work parallelizing molecular imaging codes. This is allowing electron microscope data to be reconstructed to a much greater accuracy than possible before.

L. Ridgway Scott
University of Houston

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MMD, 1/24/97