D. E. Shaw Research is an independent research laboratory that conducts basic scientific research in the field of computational biochemistry under the direct scientific leadership of Dr. David E. Shaw. Our group is currently focusing on molecular simulations involving proteins and other biological macromolecules of potential interest from both a scientific and a pharmaceutical perspective. Members of the lab include computational chemists and biologists, computer scientists and applied mathematicians, and computer architects and engineers, all working collaboratively within a tightly coupled interdisciplinary research environment. Our lab has designed and constructed multiple generations of a massively parallel supercomputer called Anton specifically for the execution of molecular dynamics (MD) simulations. Each Anton computer can simulate a single MD trajectory as much as a millisecond or so in duration -- a timescale at which biologically significant phenomena occur. Anton has already generated the world’s longest MD trajectory.
Join us for an overview of our work on parallel algorithms and machine architectures for high-speed MD simulations and a description of the simulations that have helped elucidate the dynamics and functional mechanisms of biologically important proteins.