Dr. Bernard R. Brooks
Computational Research and Technology
NIH
Unknown Location

Monday, March 1, 1999
3:00 pm (CT)
3269 Beckman Institute

Abstract

Increasingly, macromolecular simulation and modeling techniques are being developed and employed on real-world problems. This presentation will focus on efforts at the National Institutes of Health involving the development and use of the CHARMM program for macromolecular simulation. Examples from recent macromolecular simulations will be presented which explore the relationship between modeled systems and real systems probed by experiment. Also presented will be examples where simulation can provide insights that are difficult to obtain with experiment. There will be some discussion of recently developed methods that enhance our ability to accurately model macromolecular systems to predict properties, such as binding affinities or to predict behavior, such as reaction mechanism pathways. Finally, there will be a discussion on how to achieve supercomputing performance on a laboratory budget through the development of a Beowulf cluster (see http://www.lobos.nih.gov/).

Tea and coffee will be served in R3151 Beckman Institute at 2:15pm.