Electric Fields in Enzyme Catalysis

The molecular mechanisms at the origin of enzyme catalysis are still poorly understood due to the inherent complexity of proteins potential energy landscapes as well as the difficulty to link structure to function in condensed phase. Electric fields emerge as a physically grounded metric to quantify the effect of the enzymatic environment on substrate binding and reactivity. The advantage of using electric fields over other energy decomposition schemes resides in our ability to measure the fields experimentally and to decompose them into contributions from individual atoms or group of atoms, which helps identify and optimize the dominant catalytic factors.