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Molecular Simulation and the Future of Biology

About this event

CISE Distinguished Lecture

Thursday, August 7th, 2008 at 11:00am, Rm. 110*

 Molecular Simulation and the Future of Biology


Dr. David E. Shaw

Columbia University




Some of the most important outstanding questions in the fields of biology, chemistry, and medicine remain unsolved as a result of our limited understanding of the structure, behavior and interaction of biologically significant molecules.  The laws of physics that determine the form and function of these biomolecules are well understood.  Current technology, however, does not allow us to simulate the effect of these laws with sufficient accuracy, and for a sufficient period of time, to answer many of the questions that biologists, biochemists, and biomedical researchers are most anxious to answer.

This talk will describe the current state of the art in biomolecular simulation and explore the potential role of high-performance computing technologies in extending current capabilities.  Efforts within our own lab to develop novel architectures and algorithms to accelerate molecular dynamics simulations by several orders of magnitude will be described, along with work by other researchers pursuing alternative approaches.  If such efforts ultimately prove successful, one might imagine the emergence of a new paradigm in which computational experiments take their place alongside those conducted in "wet" laboratories as central tools in the quest to understand living organisms at a molecular level, and to develop safe, effective, precisely targeted medicines capable of relieving suffering and saving human lives.    


Bio: David E. Shaw, Ph.D.

David E. Shaw serves as chief scientist of D. E. Shaw Research and as a senior research fellow at the Center for Computational Biology and Bioinformatics at Columbia University.  He received his Ph.D. from Stanford University in 1980, served on the faculty of the Computer Science Department at Columbia until 1986, and founded the D. E. Shaw group in 1988.  Since 2001, Dr. Shaw has been involved in full-time, hands-on research in the field of computational biochemistry.  His lab is currently involved in the development of new algorithms and machine architectures for high-speed molecular dynamics simulations of biological macromolecules, and in the application of such simulations to basic scientific research and computer-assisted drug design.  In 1994, President Clinton appointed Dr. Shaw to the President's Council of Advisors on Science and Technology.  He is a fellow of the American Association for the Advancement of Science, and was elected to its board of directors in 1998.  Dr. Shaw is also a fellow of the American Academy of Arts and Sciences and a member of the Computer Science and Telecommunications Board of the National Academies.

* If you would like to arrange a meeting with Dr. Shaw, please contact Dawn Patterson (ext. 7097).