Exploring Molecular Mechanisms in Biological Energy Conversion
Biological energy conversion is driven by remarkable proteins that capture and convert chemical and light energy into other energy forms. In this talk, I will describe our recent work on a redox-driven proton pump, the respiratory Complex I, which catalyzes a long-range coupling between proton and electron transfer across a large distance of ca. 200 Å. We find that coupled electrostatics-, conformational-, and hydration changes are essential for the function of this remarkable enzyme, with distinct similarities to other biological systems. I describe how combination of experiments and molecular simulations provide a powerful methodology to obtain a molecular-level understanding of the structure, energetics, and dynamics of energy-capturing enzymes, and how such methods can further be employed to engineer and design new proteins with desired target functions.