The primary purpose of the workshop is to bring together leading scientists from academia, industry, and government agencies to discuss the role of large-scale computing in Theoretical Structural Biology and to discuss the formation of a Grand Challenge Group in response to the High Performance Computing and Communications Initiative. The scientific focus of the workshop will be on structure/function aspects of biological macromolecules and their relationships to high performance computing. The subjects to be discussed are: 1) structure determination and the protein folding problem; 2) molecular recognition and drug design; 3) catalysis, i.e., enzyme reaction mechanisms and electron/proton transfer processes. This workshop will also allow graduate students and post-doctoral researchers an opportunity to meet the leading scientists in the field and to become acquainted with the future development in Structural Biology.
