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. doi:10.3762/bjoc.15.15

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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Karen N. Allen, Christian P. Whitman and Donald Hilvert

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