9:20 AM-10:00 AM
Chair: Raymond Chan, Chinese University of Hong Kong, Hong Kong
The selective character of the binding and reactivity of key biological molecules is essential for life. Properly understood, such selectivity can be exploited in the design of drugs, novel antibodies or enzymes, sensors, or a host of other materials or devices. This talk will provide a brief overview of how computer simulations can be used quantitatively to interpret the selectivity of molecular behavior. Both thermodynamic and kinetic selectivity will be considered. The potential of new generations of computing hardware and methodology to dramatically transform this area of work will be emphasized.
J. Andrew McCammon
Department of Chemistry and Biochemistry, and Department of Pharmacology, University of California at San Diego, La Jolla
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