Pathway analysis of protein electron-transfer reactions.

One of the central challenges in molecular biophysics is to understand how proteins control biochemical reactions in living organisms. In their folded states, proteins exhibit a variety of structural fluctuations. The question before us is; how do protein structure and dynamics control biological function? Our goal is to develop tools that allow us to simulate and understand those aspects of biomolecular structure and dynamics that establish the unique capabilities of these molecules. Our hope is to arrive at a deeper understanding of the mechanisms that control biochemical reactions and to establish design criteria for new proteins that will perform specific tasks.