Tom KeyesProfessor Theoretical and Computational Biochemistry Office:
SCI 513 Office hours: By appointment |
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My research focus is theoretical biophysical chemistry. Current projects are the mechanism and dynamics of protein folding, binding of ligands to proteins, all-atom descriptions of viruses, and 'theory of experiment' for the associated spectral probes. Overall themes are: 1. the idea that classical mechanics is more broadly applicable than is generally realized, so long as induction, or polarization - the creation of dipoles by local electric fields - is accurately included. Thus we have classical theories of nonlinear IR and Raman spectroscopy and consider that ligand binding occurs via classical 'electrostatic bonds'. 2. formulating theories in terms of the multidimensional potential energy surface, or landscape, and 3. developing intelligent or accelerated simulation algorithms for these computationally intensive problems. |
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