The DOI matches its Crossref record; 166 of the 166 references it cites were found in a registry or an index.
Q UANTUM M ECHANICAL M ETHODS FOR E NZYME K INETICS
Abstract
▪ 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.
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Cites
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Cited by
Molecular dynamics simulations of biomolecules
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QM/MM Methods for Biomolecular Systems
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P450 Enzymes: Their Structure, Reactivity, and Selectivity—Modeled by QM/MM Calculations
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Molecular Dynamics Simulations in Drug Discovery and Pharmaceutical Development
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Metadata
- Authors
- Gao, J., & Truhlar, D. G.
- Venue
- Annual Review of Physical Chemistry
- Publisher
- Annual Reviews
- Published
- 2002-10
- Volume
- 53
- Issue
- 1
- Pages
- 467-505
- ISSN
- 0066-426X (ISSN-L)
- 1545-1593
- OpenAlex
- W2171893485
- Cited by
- 733
- References
- 166
- FWCI
- 2.66
- Type
- journal article
- Language
- en
- Open access
- closed
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- Gao, J., & Truhlar, D. G. (2002). Q UANTUM M ECHANICAL M ETHODS FOR E NZYME K INETICS. Annual Review of Physical Chemistry. https://doi.org/10.1146/annurev.physchem.53.091301.150114
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.
