The DOI matches its Crossref record; 30 of the 30 references it cites were found in a registry or an index.
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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Citations
Cites
Comparison of simple potential functions for simulating liquid water
Jorgensen, W. L., Chandrasekhar, J., Madura, J. D., Impey, R. W., & Klein, M. L. (1983) · The Journal of Chemical Physics · doi:10.1063/1.445869 · Cited by 41,298
All-Atom Empirical Potential for Molecular Modeling and Dynamics Studies of Proteins
MacKerell, A. D., Bashford, D., Bellott, M., Dunbrack, R. L., Evanseck, J. D., Field, M. J., Fischer, S., Gao, J., Guo, H., Ha, S., et al. (1998) · The Journal of Physical Chemistry B · doi:10.1021/jp973084f · Cited by 14,311
Self-citationWarshel, A., & Levitt, M. (1976) · Journal of Molecular Biology · doi:10.1016/0022-2836(76)90311-9 · Cited by 4,479
A combined quantum mechanical and molecular mechanical potential for molecular dynamics simulations
Field, M. J., Bash, P. A., & Karplus, M. (1990) · Journal of Computational Chemistry · doi:10.1002/jcc.540110605 · Cited by 2,466
Implicit Solvation Models: Equilibria, Structure, Spectra, and Dynamics
Cramer, C. J., & Truhlar, D. G. (1999) · Chemical Reviews · doi:10.1021/cr960149m · Cited by 2,308
Self-citationVariational transition-state theory
Truhlar, D. G., & Garrett, B. C. (1980) · Accounts of Chemical Research · doi:10.1021/ar50156a002 · Cited by 1,328
Self-citationThe Theory of Chemical Reaction Dynamics
(1986) · Springer eBooks · doi:10.1007/978-94-009-4618-7 · Cited by 1,167
Singh, U. C., & Kollman, P. A. (1986) · Journal of Computational Chemistry · doi:10.1002/jcc.540070604 · Cited by 1,112
Criterion of minimum state density in the transition state theory of bimolecular reactions
Garrett, B. C., & Truhlar, D. G. (1979) · The Journal of Chemical Physics · doi:10.1063/1.437698 · Cited by 551
Self-citationEnergetics and Dynamics of Enzymatic Reactions
Villà, J., & Warshel, A. (2001) · The Journal of Physical Chemistry B · doi:10.1021/jp011048h · Cited by 357
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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
Levine, R. D. (2005) · Cambridge University Press eBooks · doi:10.1017/cbo9780511614125 · Cited by 709
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
- 30
- FWCI
- 17.11
- Type
- journal article
- Language
- en
- Open access
- closed
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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