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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- 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
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