Prof. Jeremy Smith
Center for Molecular Biophysics
Oak Ridge National Laboratory
Oak Ridge, TN

Monday, February 11, 2013
3:00 pm (CT)
3269 Beckman Institute

Abstract

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.