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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 RadoĊ„. Paper (in experimental collaboration) submitted.

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

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      • models_type0
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        • species_1
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        • species_X
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      • models_type2
        • ligands_diss
          • H2O_w2
          • Im-_w
          • ImH_w
        • ligands_pKa
          • H2O_w3
          • Im-_w2
          • ImH_w2
          • OH-_w3
        • species_1
        • species_2a
        • species_2b
        • species_3
        • species_A
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        • species_Y
      • models_type3
        • species_1
        • species_2a
        • species_2b
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        • species_A
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        • species_X
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