Please use this identifier to cite or link to this item: https://hdl.handle.net/10356/84834
Title: Applications of density functional theory to iron-containing molecules of bioinorganic interest
Authors: Hirao, Hajime
Thellamurege, Nandun
Zhang, Xi
Keywords: QMMM
Density functional theory
Issue Date: 2014
Source: Hirao, H., Thellamurege, N., & Zhang, X. (2014). Applications of density functional theory to iron-containing molecules of bioinorganic interest. Frontiers in Chemistry, 2, 14-.
Series/Report no.: Frontiers in Chemistry
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.
URI: https://hdl.handle.net/10356/84834
http://hdl.handle.net/10220/41977
DOI: 10.3389/fchem.2014.00014
Schools: School of Physical and Mathematical Sciences 
Rights: © 2014 Hirao, Thellamurege and Zhang. This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) or licensor are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms.
Fulltext Permission: open
Fulltext Availability: With Fulltext
Appears in Collections:SPMS Journal Articles

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