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DFT calculations for models (of varying complexity) for the active site of ferric microperoxidase in different protonation state and spin states, alternative tautomers, different axial ligands. Calculations performed by Gabriela Drabik and Mariusz Radoń.

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Please use this identifier to cite or link to this collection: DOI: 10.19061/iochem-bd-7-6

This dataset derived results are published in:

Manuscript title: Experimental and Computational Insight into the Mechanism of NO Binding to Ferric Microperoxidase. The Likely Role of Tautomerization to Account for the pH Dependence

Journal: Inorg. Chem.

DOI: 10.1021/acs.inorgchem.1c00933