We are currently studying the internal structure and dynamics of proteins through hybrid quantum mechanics-molecular dynamics (QM-MM) simulations and ultraviolet spectroscopy. Our computations are closely coupled to a vast database of UV fluorescence quenching through electron transfer. These electron transfer rates a extremely sensitive to local electrostatic. The results should be transferable for use in understanding mechanisms of enzyme action, molecular recognition, and ground state redox reactions.

Personnel:

Patrik Callis

Keywords:

Biophysical, Spectroscopy