Mechanism of Internal Proton Transfer Reactions in Proteins

Abstract

Proton transfer reactions are crucial in a large array of biomolecular processes, encompassing bioenergetics, biological signaling, and enzymatic catalysis. We performed a proof of concept study regarding the mechanism of internal proton transfer reactions between buried groups in proteins. A model system, that resembles the active site structure of a PAS domain bacterial photoreceptor protein, is employed in our study. A first principles approach without adjustable parameters was used to identify the energy landscape for internal proton transfer. We will report the fundamental aspects (structure, energetics, and kinetics) of the proton transfer mechanism from our study. It is expected that this mechanism may be applied to a broad range of proton transfer systems.