Applications of density functional theory to iron-containing molecules of bioinorganic interest
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 investigatio...
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| Format: | Journal Article |
| Language: | English |
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2017
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| Online Access: | https://hdl.handle.net/10356/84834 http://hdl.handle.net/10220/41977 |
| _version_ | 1811678598742933504 |
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| author | Hirao, Hajime Thellamurege, Nandun Zhang, Xi |
| author2 | School of Physical and Mathematical Sciences |
| author_facet | School of Physical and Mathematical Sciences Hirao, Hajime Thellamurege, Nandun Zhang, Xi |
| author_sort | Hirao, Hajime |
| collection | NTU |
| description | 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. |
| first_indexed | 2024-10-01T02:55:49Z |
| format | Journal Article |
| id | ntu-10356/84834 |
| institution | Nanyang Technological University |
| language | English |
| last_indexed | 2024-10-01T02:55:49Z |
| publishDate | 2017 |
| record_format | dspace |
| spelling | ntu-10356/848342023-02-28T19:23:21Z Applications of density functional theory to iron-containing molecules of bioinorganic interest Hirao, Hajime Thellamurege, Nandun Zhang, Xi School of Physical and Mathematical Sciences QMMM Density functional theory 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. MOE (Min. of Education, S’pore) Published version 2017-01-04T09:07:01Z 2019-12-06T15:51:56Z 2017-01-04T09:07:01Z 2019-12-06T15:51:56Z 2014 Journal Article Hirao, H., Thellamurege, N., & Zhang, X. (2014). Applications of density functional theory to iron-containing molecules of bioinorganic interest. Frontiers in Chemistry, 2, 14-. https://hdl.handle.net/10356/84834 http://hdl.handle.net/10220/41977 10.3389/fchem.2014.00014 24809043 en Frontiers in Chemistry © 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. 26 p. application/pdf |
| spellingShingle | QMMM Density functional theory Hirao, Hajime Thellamurege, Nandun Zhang, Xi Applications of density functional theory to iron-containing molecules of bioinorganic interest |
| title | Applications of density functional theory to iron-containing molecules of bioinorganic interest |
| title_full | Applications of density functional theory to iron-containing molecules of bioinorganic interest |
| title_fullStr | Applications of density functional theory to iron-containing molecules of bioinorganic interest |
| title_full_unstemmed | Applications of density functional theory to iron-containing molecules of bioinorganic interest |
| title_short | Applications of density functional theory to iron-containing molecules of bioinorganic interest |
| title_sort | applications of density functional theory to iron containing molecules of bioinorganic interest |
| topic | QMMM Density functional theory |
| url | https://hdl.handle.net/10356/84834 http://hdl.handle.net/10220/41977 |
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