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Theoretical and Computational Biophysics Group 'Computational molecular biophysics for renewable energy, environmental science and drug design'

Event Type
Klaus Schulten
3269 Beckman Institute, 405 N. Mathews Ave
Feb 11, 2013   3:00 pm  
Dr. Jeremy C. Smith, U of Tennessee/Oak Ridge National Lab, Oak Ridge, TN

Some recent concepts in computational molecular biophysics will be presented, with special emphasis on themes of particular technological importance. We will examine how simulations help us understand and overcome the recalcitrance of biomass in cellulosic biofuel production, and how computational chemistry can be used to characterize the cycling of mercury in the environment. The combination of neutron scattering with simulation is used to understand dynamical aspects of the protein glass transition. The change in thermodynamics on ligand binding to a protein is discussed, together with prospects for drug design using exascale supercomputers.

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