Reaction Rate Constant Computations: Theories and Applications
CHAPTER 21: Molecular Dynamics Simulation of Kinetic Isotope Effects in Enzyme-Catalyzed Reactions
Published:18 Oct 2013
Special Collection: 2013 ebook collection , 2011-2015 physical chemistry subject collection
Jiali Gao, 2013. "Molecular Dynamics Simulation of Kinetic Isotope Effects in Enzyme-Catalyzed Reactions", Reaction Rate Constant Computations: Theories and Applications, Keli Han, Tianshu Chu
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Quantum mechanical methods for enzyme kinetics modeling are described. Two aspects are emphasized: the use of electronic structure theory to represent the potential energy surfaces for enzyme reactions; and the incorporation of nuclear quantum effects in enzyme dynamics. These methods were illustrated by three enzymatic reactions, namely, alanine racemase, nitroalkane oxidase and dihydrofolate reductase. These examples illustrate a range of kinetic observations affected by nuclear quantum effects, ranging from the lowering of the computed free energy barrier, enhanced tunneling in enzyme catalysis, and altered temperature dependence of kinetic isotope effects.