Shaw Visits Beckman for Talk on Molecular Dynamics Simulations

Their research rivalry in was recently featured in Nature magazine, but Tuesday Klaus Schulten welcomed David Shaw to the Beckman Institute for a talk on their shared quest to perform molecular dynamics simulations at the millisecond scale.

Schulten's Theoretical and Computational Biophysics (TCB) group at Beckman sponsored the talk, Toward Millisecond-Scale Molecular Dynamics Simulations of Proteins, by Shaw, founder of D.E. Shaw Research and a member of the Center for Computational Biology and Bioinformatics at Columbia, before an overflow crowd in the Beckman auditorium.

In a January 2008 Nature feature article titled Power Play, writer Brendan Borrell spotlighted the competition between Schultens TCB group and Shaws research team to break the millisecond barrier doing molecular dynamics simulations of individual atoms in proteins and other large molecules.

Tuesday Shaw outlined the potential benefits and problems in advancing molecular dynamics simulations research and technology. He said being able to perform simulations at the millisecond time frame will provide researchers new insights into molecular interactions. Shaw also discussed advancements by his research group in new computing architectures and algorithms for designing specialized machines for high-speed molecular dynamics.

The value of such simulations lies in their ability to aid research into biological processes such as binding of drugs to their molecular target binding or ion transport information that could have enormous medical applications.

For more on the work of TCB, check out its Web site or for more on their molecular dynamics simulation program click here. You can read the Nature article here.