The DOI matches its Crossref record.
Computer simulation and analysis of the reaction pathway of triosephosphate isomerase
Abstract
A theoretical approach designed for chemical reactions in the condensed phase is used to determine the energy along the reaction path of the enzyme triosephosphate isomerase. The calculations address the role of the enzyme in lowering the barrier to reaction and provide a decomposition into specific residue contributions. The results suggest that, although Lys-12 is most important, many other residues within 16 A of the substrate contribute and that histidine-95 as the imidazole/imidazolate pair could act as an acid/base catalyst.
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Citations
Cited by
Q UANTUM M ECHANICAL M ETHODS FOR E NZYME K INETICS
Gao, J., & Truhlar, D. G. (2002) · Annual Review of Physical Chemistry · doi:10.1146/annurev.physchem.53.091301.150114 · Cited by 733
Friesner, R. A., & Guallar, V. (2005) · Annual Review of Physical Chemistry · doi:10.1146/annurev.physchem.55.091602.094410 · Cited by 522
Computer Simulations of Enzyme Catalysis: Methods, Progress, and Insights
Warshel, A. (2003) · Annual Review of Biophysics and Biomolecular Structure · doi:10.1146/annurev.biophys.32.110601.141807 · Cited by 503
QM/MM Methods for Biological Systems
Senn, H. M., & Thiel, W. (2006) · Topics in Current Chemistry · doi:10.1007/128_2006_084 · Cited by 428
Frontier Bonds in QM/MM Methods: A Comparison of Different Approaches
Reuter, N., Dejaegere, A., Maigret, B., & Karplus, M. (2000) · The Journal of Physical Chemistry A · doi:10.1021/jp9924124 · Cited by 398
Self-citation
Metadata
- Authors
- Bash, P. A., Field, M. J., Davenport, R. C., Petsko, G. A., Ringe, D., & Karplus, M.
- Venue
- Biochemistry
- Publisher
- American Chemical Society (ACS)
- Published
- 1991-06-18
- Volume
- 30
- Issue
- 24
- Pages
- 5826-5832
- ISSN
- 0006-2960 (ISSN-L)
- 1520-4995
- OpenAlex
- W2014967136
- Cited by
- 258
- References
- 0
- FWCI
- 8.84
- Type
- journal article
- Language
- en
- Open access
- closed
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- CoChat. (2026). Citation check: Computer simulation and analysis of the reaction pathway of triosephosphate isomerase. https://app.cochat.ai/papers/10.1021/bi00238a003
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- Bash, P. A., Field, M. J., Davenport, R. C., Petsko, G. A., Ringe, D., & Karplus, M. (1991). Computer simulation and analysis of the reaction pathway of triosephosphate isomerase. Biochemistry. https://doi.org/10.1021/bi00238a003
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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.
