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Quantum Chemistry Quantum Simulation

Quantum mechanical methods for enzyme kinetics.

PubMed
Authors: Gao J, Truhlar DG

Year

2002

Paper ID

13159

Status

Peer-reviewed

Abstract Read

~2 min

Abstract Words

90

Citations

732

Abstract

This review discusses methods for the incorporation of quantum mechanical effects into enzyme kinetics simulations in which the enzyme is an explicit part of the model. We emphasize three aspects: (a) use of quantum mechanical electronic structure methods such as molecular orbital theory and density functional theory, usually in conjunction with molecular mechanics; (b) treating vibrational motions quantum mechanically, either in an instantaneous harmonic approximation, or by path integrals, or by a three-dimensional wave function coupled to classical nuclear motion; (c) incorporation of multidimensional tunneling approximations into reaction rate calculations.

Why This Paper Matters

  • This paper contributes to the Quantum Simulation research area in the Quantum Articles archive.
  • It adds a 2002 reference point for readers tracking recent quantum research.
  • This review discusses methods for the incorporation of quantum mechanical effects into enzyme kinetics simulations in which the enzyme is an explicit part of the model.

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References & Citation Signals

[1] DOI https://doi.org/10.1146/annurev.physchem.53.091301.150114 [2] Publisher https://pubmed.ncbi.nlm.nih.gov/11972016/

Local Citation Graph (Related-Paper Links)

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External citation index: OpenAlex citation signal • updated 2026-10-22 12:15:29

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