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Electronic Properties of Iron Sites and Their Active Forms in Porphyrin-Type Architectures

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Computational Methods to Study the Structure and Dynamics of Biomolecules and Biomolecular Processes

Part of the book series: Springer Series in Bio-/Neuroinformatics ((SSBN,volume 1))

Abstract

This chapter is focused on recent advances in quantum chemical modeling of active sites in heme proteins and iron porphyrin complexes. After introducing the computational methods (density functional theory and correlated ab initio ones), several case studies are reviewed to show how these methods unravel the electronic structure of heme and heme-related systems; in particular, how they deal with description of: (a) spin state energetics in ferrous and ferric complexes; (b) binding properties of CO, NO, and O2 ligands to heme; (c) electronic structure of P450 Cpd I and alike systems. Making conclusive calculations for the heme species requires a balanced treatment of electron correlation, which is a great challenge for the present computational methods. Further challenge is situated in a correct translation of the computational results into chemical terms. Achievements of modern ab initio methods on the two fronts are highlighted and disscussed in relation to DFT calculations.

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Authors and Affiliations

  1. Faculty of Chemistry, Jagiellonian University in Krakow, Ingardena 3, 30-060, Kraków, Poland

    Mariusz Radón

  2. Academic Computer Center, CYFRONET AGH, Nawojki 11, 30-950, Kraków, Poland

    Mariusz Radón

  3. Polish Academy of Sciences, Jerzy Haber Institute of Catalysis, Niezapominajek 8, 30-239, Kraków, Poland

    Ewa Broclawik

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  1. Mariusz Radón
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  2. Ewa Broclawik
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  1. , Faculty of Chemistry, University of Gdansk, Sobieskiego 18, Gdansk, 80-952, Poland

    Adam Liwo

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Radón, M., Broclawik, E. (2014). Electronic Properties of Iron Sites and Their Active Forms in Porphyrin-Type Architectures. In: Liwo, A. (eds) Computational Methods to Study the Structure and Dynamics of Biomolecules and Biomolecular Processes. Springer Series in Bio-/Neuroinformatics, vol 1. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-28554-7_21

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