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Hirao H, Thellamurege N, Zhang X. Applications of density functional theory to iron-containing molecules of bioinorganic interest. Front Chem. 2014;2:14doi: 10.3389/fchem.2014.00014.
Hirao, H., Thellamurege, N., & Zhang, X. (2014). Applications of density functional theory to iron-containing molecules of bioinorganic interest. Frontiers in chemistry, 214. https://doi.org/10.3389/fchem.2014.00014
Hirao, Hajime, et al. "Applications of density functional theory to iron-containing molecules of bioinorganic interest." Frontiers in chemistry vol. 2 (2014): 14. doi: https://doi.org/10.3389/fchem.2014.00014
Hirao H, Thellamurege N, Zhang X. Applications of density functional theory to iron-containing molecules of bioinorganic interest. Front Chem. 2014 Apr 29;2:14. doi: 10.3389/fchem.2014.00014. eCollection 2014. PMID: 24809043; PMCID: PMC4010748.
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Front Chem. 2014 Apr 29;2:14. doi: 10.3389/fchem.2014.00014. eCollection 2014.

Applications of density functional theory to iron-containing molecules of bioinorganic interest.

Frontiers in chemistry

Hajime Hirao, Nandun Thellamurege, Xi Zhang

Affiliations

  1. Division of Chemistry and Biological Chemistry, School of Physical and Mathematical Sciences, Nanyang Technological University Singapore, Singapore.

PMID: 24809043 PMCID: PMC4010748 DOI: 10.3389/fchem.2014.00014

Abstract

The past decades have seen an explosive growth in the application of density functional theory (DFT) methods to molecular systems that are of interest in a variety of scientific fields. Owing to its balanced accuracy and efficiency, DFT plays particularly useful roles in the theoretical investigation of large molecules. Even for biological molecules such as proteins, DFT finds application in the form of, e.g., hybrid quantum mechanics and molecular mechanics (QM/MM), in which DFT may be used as a QM method to describe a higher prioritized region in the system, while a MM force field may be used to describe remaining atoms. Iron-containing molecules are particularly important targets of DFT calculations. From the viewpoint of chemistry, this is mainly because iron is abundant on earth, iron plays powerful (and often enigmatic) roles in enzyme catalysis, and iron thus has the great potential for biomimetic catalysis of chemically difficult transformations. In this paper, we present a brief overview of several recent applications of DFT to iron-containing non-heme synthetic complexes, heme-type cytochrome P450 enzymes, and non-heme iron enzymes, all of which are of particular interest in the field of bioinorganic chemistry. Emphasis will be placed on our own work.

Keywords: QMMM; catalysis; density functional theory; enzyme reactions; iron-containing molecules; protein environment

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