The Incorporation of Quantum Effects in Enzyme Kinetics Modeling

We present an overview of new procedures for including quantum mechanical effects in enzyme kinetics. Quantum effects are included in three ways:  (1) The electronic structure of the atoms in the catalytic center is treated quantum mechanically in order to calculate a realistic potential energy surf...

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Bibliographic Details
Published in:Accounts of chemical research 2002-06, Vol.35 (6), p.341-349
Main Authors: Truhlar, Donald G, Gao, Jiali, Alhambra, Cristobal, Garcia-Viloca, Mireia, Corchado, José, Sánchez, Maria Luz, Villà, Jordi
Format: Article
Language:English
Subjects:
Catalysis
Enzymes - chemistry
Kinetics
Models, Chemical
Motion
Quantum Theory
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Summary:We present an overview of new procedures for including quantum mechanical effects in enzyme kinetics. Quantum effects are included in three ways:  (1) The electronic structure of the atoms in the catalytic center is treated quantum mechanically in order to calculate a realistic potential energy surface for the bond rearrangement process. (2) The discrete nature of quantum mechanical vibrational energies is incorporated in the treatment of nuclear motion for computing the potential of mean force. (3) Multidimensional tunneling contributions are included. These procedures are illustrated by applications to proton abstractions catalyzed by enolase and methylamine dehydrogenase and hydride-transfer reactions by alcohol dehydrogenase and xylose isomerase.
ISSN:0001-4842
1520-4898
DOI:10.1021/ar0100226