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: | Article |
| Language: | English |
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Frontiers Media S.A.
2014-04-01
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| Series: | Frontiers in Chemistry |
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| Online Access: | http://journal.frontiersin.org/Journal/10.3389/fchem.2014.00014/full |
| _version_ | 1811202357388640256 |
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| author | Hajime eHirao Nandun eThellamurege Xi eZhang |
| author_facet | Hajime eHirao Nandun eThellamurege Xi eZhang |
| author_sort | Hajime eHirao |
| collection | DOAJ |
| 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 mysterious) 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 nonheme synthetic complexes, heme-type cytochrome P450 enzymes, and nonheme 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 | 2024-04-12T02:38:23Z |
| format | Article |
| id | doaj.art-3781fbc900a6457ea4072584b2482117 |
| institution | Directory Open Access Journal |
| issn | 2296-2646 |
| language | English |
| last_indexed | 2024-04-12T02:38:23Z |
| publishDate | 2014-04-01 |
| publisher | Frontiers Media S.A. |
| record_format | Article |
| series | Frontiers in Chemistry |
| spelling | doaj.art-3781fbc900a6457ea4072584b24821172022-12-22T03:51:24ZengFrontiers Media S.A.Frontiers in Chemistry2296-26462014-04-01210.3389/fchem.2014.0001468326Applications of Density Functional Theory to Iron-Containing Molecules of Bioinorganic InterestHajime eHirao0Nandun eThellamurege1Xi eZhang2Nanyang Technological UniversityNanyang Technological UniversityNanyang Technological UniversityThe 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 mysterious) 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 nonheme synthetic complexes, heme-type cytochrome P450 enzymes, and nonheme iron enzymes, all of which are of particular interest in the field of bioinorganic chemistry. Emphasis will be placed on our own work.http://journal.frontiersin.org/Journal/10.3389/fchem.2014.00014/fullCatalysisDensity Functional Theoryreaction mechanismsmolecular interactionsQMMMenzyme reactions |
| spellingShingle | Hajime eHirao Nandun eThellamurege Xi eZhang Applications of Density Functional Theory to Iron-Containing Molecules of Bioinorganic Interest Frontiers in Chemistry Catalysis Density Functional Theory reaction mechanisms molecular interactions QMMM enzyme reactions |
| 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 | Catalysis Density Functional Theory reaction mechanisms molecular interactions QMMM enzyme reactions |
| url | http://journal.frontiersin.org/Journal/10.3389/fchem.2014.00014/full |
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