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44
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85067722541
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The molecular orbitals and the occupancies of the active space as well as major electronic configurations in the ground state for the chromophore in the green and red forms of Kaede are shown in Figures S3 and S4 of the Supporting Information
-
The molecular orbitals and the occupancies of the active space as well as major electronic configurations in the ground state for the chromophore in the green and red forms of Kaede are shown in Figures S3 and S4 of the Supporting Information.
-
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-
note
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Tautomerization of the simplest imidic acid without the water catalyst has a very high barrier of 30.7 kcal/mol with ZPE correction, which is 24.0 kcal/mol higher in energy than the water-assisted tautomerization pathway (Figure S1, Supporting Information).
-
-
-
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53
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85067705682
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-
note
-
Tautomerization of the imidazole moiety of His62 with two and three water molecules as the catalyst, respectively, has a high barrier of 34.4 and 18.1 kcal/mol with ZPE correction. Therefore, more water molecules can assist the tautomerization (Figure S2, Supporting Information).
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-
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54
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85067735138
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2 for the red-form chromophore is 3.19 eV (DFT geometry) and 3.29 eV (CASSCF geometry) in the gas phase, while it is calculated to be 3.53 eV (DFT geometry) and 3.48 eV (CASSCF geometry) in the protein
-
2 for the red-form chromophore is 3.19 eV (DFT geometry) and 3.29 eV (CASSCF geometry) in the gas phase, while it is calculated to be 3.53 eV (DFT geometry) and 3.48 eV (CASSCF geometry) in the protein.
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55
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