Reaction Mechanism of Compound I Formation in Heme Peroxidases: A Density Functional Theory Study
The mechanisms for O−O bond breaking in heme peroxidases have been studied using hybrid density functional theory (DFT-B3LYP). The chemical model used to study the reaction includes both the distal and the proximal imidazole. The reaction starts with the transfer of a proton from the peroxide to the...
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| Veröffentlicht in: | Journal of the American Chemical Society 1999-11, Vol.121 (43), p.10178-10185 |
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| Hauptverfasser: | , , |
| Format: | Artikel |
| Sprache: | eng |
| Online-Zugang: | Volltext |
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