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The Incorporation of Quantum Effects in Enzyme Kinetics Modeling
Abstract
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.
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Cited by
Proton-coupled electron transfer
Huynh, M. H. V., & Meyer, T. J. (2007) · Chemical Reviews · doi:10.1021/cr0500030 · Cited by 1,659
P450 Enzymes: Their Structure, Reactivity, and Selectivity—Modeled by QM/MM Calculations
Shaik, S., Cohen, S., Wang, Y., Chen, H., Kumar, D., & Thiel, W. (2010) · Chemical Reviews · doi:10.1021/cr900121s · Cited by 1,083
Mechanisms and Free Energies of Enzymatic Reactions
Gao, J., Ma, S., Major, D. T., Nam, K., Pu, J., & Truhlar, D. G. (2006) · Chemical Reviews · doi:10.1021/cr050293k · Cited by 401
Self-citationLiu, Y., Yan, Y., Xing, T., & Shi, Q. (2021) · The Journal of Physical Chemistry B · doi:10.1021/acs.jpcb.1c02851 · Cited by 23
Xie, W., Xu, Y., Zhu, L., & Shi, Q. (2014) · The Journal of Chemical Physics · doi:10.1063/1.4873135 · Cited by 18
Metadata
- Authors
- Truhlar, D. G., Gao, J., Alhambra, C., Garcia-Viloca, M., Corchado, J., Sánchez, M. L., & Villà, J.
- Venue
- Accounts of Chemical Research
- Publisher
- American Chemical Society (ACS)
- Published
- 2002-03-03
- Volume
- 35
- Issue
- 6
- Pages
- 341-349
- ISSN
- 0001-4842 (ISSN-L)
- 1520-4898
- OpenAlex
- W1963630470
- Cited by
- 258
- References
- 0
- FWCI
- 17.11
- Type
- journal article
- Language
- en
- Open access
- closed
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- Truhlar, D. G., Gao, J., Alhambra, C., Garcia-Viloca, M., Corchado, J., Sánchez, M. L., & Villà, J. (2002). The Incorporation of Quantum Effects in Enzyme Kinetics Modeling. Accounts of Chemical Research. https://doi.org/10.1021/ar0100226
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