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SC Conference - Activity Details
Big Science and Computing Opportunities: Molecular Theory, Models and Simulation
Presenter:
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Teresa Head-Gordon
(University of California, Berkeley)
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Masterworks Session
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Multi-Scale Simulations in Bioscience
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Wednesday, 03:30PM - 04:15PM
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Room PB253-254
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Abstract:
Molecular simulation is now an accepted and integral part of contemporary chemistry and chemical biology. The allure of molecular simulation is that most if not all relevant structural, kinetic, and thermodynamic observables of a (bio)chemical system can be calculated at one time, in the context of a molecular model that can provide insight, predictions and hypotheses that can stimulate the formulation of new experiments. This talk will describe the exciting opportunities for "big" science questions in chemistry and biology that can be answered with an appropriate theoretical framework and with the aid of high end capability computing*.
*The Potential Impact of High-End Capability Computing on Four Illustrative Fields of Science and Engineering, National Research Council ISBN: 978-0-309-12485-0 (2008).
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