D. E. Shaw Research Information Session
Date: Thursday, October 8, 2015
Time: 5:00 PM
Location: Maxwell Dworkin 119
Food will be served!
About The Talk
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 developed 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.
About The Speakers
Paul Maragakis
Paul performs molecular dynamics simulations of biomolecular systems, with a recent focus on validating the methodology of simulations through comparison with experimental data. Paul performed the research leading to his Ph.D. in physics at the Max Planck Institute of Quantum Optics. He earned a B.Sc. in physics at the Aristotle University of Thessaloniki. Prior to joining DESRES, he held a Marie Curie Fellowship while working with Martin Karplus jointly in the Departments of Chemistry of the University of Strasbourg and Harvard, where he studied the behavior of floppy, sticky, fluctuating, ever-changing proteins. His earlier work includes a postdoctoral fellowship in physics at Harvard, where he studied the electronic properties of DNA.
Arvind Thiagarajan
Arvind is involved in the development of improved force fields for biomolecular simulation. Arvind graduated from MIT, where he pursued an M.Eng. in electrical engineering & computer science and a dual B.S. in electrical engineering & computer science and biological engineering.