Electrostatics as the Driving Force Behind the Catalytic Function of the Monoamine Oxidase A Enzyme Confirmed by Quantum Computations

While the function of enzymes has been well-known to researchers for decades, the driving force behind it is still a hotly debated topic. Herein, we report significant evidence for electrostatics being that driving force, using a simple, computationally inexpensive, multiscale model of monoamine oxidase A and phenylethylamine. We found that electrostatics provided by the enzyme substantially enhances the reaction by all the considered criteria...