By Jiali Gao
Department of Chemistry, University of Minnesota
& Theoretical Chemistry Institute, Jilin University

An important question in enzymology is the precise mechanism by which large-scale motions and fast, local fluctuations are connected to the chemical transformation to lower the free energy barrier. In this talk, I will describe a combined QM/MM study of a hydrogen abstraction reaction, and compare the effects of distant mutation on the reaction rate and kinetic isotope effects with the wild-type enzyme. A novel multistate density functional theory is presented to describe a formally hydrogen atom abstraction involving coupled transfer of an electron and a proton.