Vibrational enhancement of H atom transfer near an enzyme active site: An inverse classical control study

Many enzymes have active sites that are designed solely to facilitate the transfer of an H atom from a substrate to another molecule. It has been suggested that there may be vibrational motions in the enzyme-substrate complex that enhance H atom transfer. In this work we describe a novel way of uncovering such transfer enhancing motions using ideas of inverse classical control. We view the enzyme as being a “controller” of H atom transfer that uses vibrational motions as a “control field”, and use inverse quantum control to find vibrational motions that enhance H atom transfer. We devise a simplified single-dimensional model of the transfer system and treat the quantum dynamics of the H atom completely quantum mechanically by solving the time-dependent Schrodinger equation for the dynamics of the H atom.