The incorporation of quantum effects in enzyme kinetics modeling

Donald G Truhlar, Jiali Gao, Cristobal Alhambra, Mireia Garcia-Viloca, José Corchado, Maria Luz Sánchez, Jordi Villà

Research output: Contribution to journalArticlepeer-review

202 Scopus citations


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.

Original languageEnglish (US)
Pages (from-to)341-349
Number of pages9
JournalAccounts of Chemical Research
Issue number6
StatePublished - Jul 6 2002

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