Supporting Information
| Supporting Information File 1: Lowest-energy conformation of model A, superpositions of the AP state/model C and APH+ state/model E with crystal structures, superposition of the AP state/models B and C, superposition of the AP states/models D and E, experimental CD spectra, calculated energies and energy corrections, and Cartesian coordinates of all optimized structures. | ||
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Cite the Following Article
Computational characterization of enzyme-bound thiamin diphosphate reveals a surprisingly stable tricyclic state: implications for catalysis
Ferran Planas, Michael J. McLeish and Fahmi Himo
Beilstein J. Org. Chem. 2019, 15, 145–159.
https://doi.org/10.3762/bjoc.15.15
How to Cite
Planas, F.; McLeish, M. J.; Himo, F. Beilstein J. Org. Chem. 2019, 15, 145–159. doi:10.3762/bjoc.15.15
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Scholarly Works
- Sheng, X.; Himo, F. The Quantum Chemical Cluster Approach in Biocatalysis. Accounts of chemical research 2023, 56, 938–947. doi:10.1021/acs.accounts.2c00795
- Prajapati, S.; Rabe von Pappenheim, F.; Tittmann, K. Frontiers in the enzymology of thiamin diphosphate-dependent enzymes. Current opinion in structural biology 2022, 76, 102441. doi:10.1016/j.sbi.2022.102441
- Planas, F.; McLeish, M. J.; Himo, F. Enzymatic Stetter Reaction: Computational Study of the Reaction Mechanism of MenD. ACS Catalysis 2021, 11, 12355–12366. doi:10.1021/acscatal.1c02292
- Medina, F. E.; Prejanò, M. Water Molecules Allow the Intramolecular Activation of the Thiamine Di-Phosphate Cofactor in Human Transketolase: Mechanistic Insights into a Famous Proposal. ACS Catalysis 2021, 11, 4136–4145. doi:10.1021/acscatal.0c05414
- Sheng, X.; Kazemi, M.; Planas, F.; Himo, F. Modeling Enzymatic Enantioselectivity using Quantum Chemical Methodology. ACS Catalysis 2020, 10, 6430–6449. doi:10.1021/acscatal.0c00983
- Mendoza, F.; Medina, F. E.; Jimenez, V.; Jaña, G. A. Catalytic Role of Gln202 in the Carboligation Reaction Mechanism of Yeast AHAS: A QM/MM Study. Journal of chemical information and modeling 2019, 60, 915–922. doi:10.1021/acs.jcim.9b00863
- Planas, F.; McLeish, M. J.; Himo, F. Computational Study of Enantioselective Carboligation Catalyzed by Benzoylformate Decarboxylase. ACS Catalysis 2019, 9, 5657–5667. doi:10.1021/acscatal.9b01084
