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

SpeakerDr. Jeremy C. Smith, U of Tennessee/Oak Ridge National Lab, Oak Ridge, TN
Date Feb 11, 2013
Time 3:00 pm  
Location 3269 Beckman Institute, 405 N. Mathews Ave
Sponsor Klaus Schulten
Contact Nancy Mallon
Phone 244-1586
Event type Other
Views 821

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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