Quantum chemical approaches to [NiFe] hydrogenase
The mechanism by which [NiFe] hydrogenase catalyses the oxidation of molecular hydrogen is a significant yet challenging topic in bioinorganic chemistry. With far-reaching applications in renewable energy and carbon mitigation, significant effort has been invested in the study of these complexes. In...
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| Format: | Article |
| Language: | en_US |
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Portland Press
2018
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| Online Access: | http://hdl.handle.net/1721.1/115113 https://orcid.org/0000-0003-1487-2910 https://orcid.org/0000-0001-7111-0176 |
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| author | Vaissier, Valerie Van Voorhis, Troy |
| author2 | Massachusetts Institute of Technology. Department of Chemistry |
| author_facet | Massachusetts Institute of Technology. Department of Chemistry Vaissier, Valerie Van Voorhis, Troy |
| author_sort | Vaissier, Valerie |
| collection | MIT |
| description | The mechanism by which [NiFe] hydrogenase catalyses the oxidation of molecular hydrogen is a significant yet challenging topic in bioinorganic chemistry. With far-reaching applications in renewable energy and carbon mitigation, significant effort has been invested in the study of these complexes. In particular, computational approaches offer a unique perspective on how this enzyme functions at an electronic and atomistic level. In this article, we discuss state-of-the art quantum chemical methods and how they have helped deepen our comprehension of [NiFe] hydrogenase. We outline the key strategies that can be used to compute the (i) geometry, (ii) electronic structure, (iii) thermodynamics and (iv) kinetic properties associated with the enzymatic activity of [NiFe] hydrogenase and other bioinorganic complexes. |
| first_indexed | 2024-09-23T15:20:54Z |
| format | Article |
| id | mit-1721.1/115113 |
| institution | Massachusetts Institute of Technology |
| language | en_US |
| last_indexed | 2024-09-23T15:20:54Z |
| publishDate | 2018 |
| publisher | Portland Press |
| record_format | dspace |
| spelling | mit-1721.1/1151132022-09-29T14:25:42Z Quantum chemical approaches to [NiFe] hydrogenase Vaissier, Valerie Van Voorhis, Troy Massachusetts Institute of Technology. Department of Chemistry Van Voorhis, Troy Vaissier, Valerie Van Voorhis, Troy The mechanism by which [NiFe] hydrogenase catalyses the oxidation of molecular hydrogen is a significant yet challenging topic in bioinorganic chemistry. With far-reaching applications in renewable energy and carbon mitigation, significant effort has been invested in the study of these complexes. In particular, computational approaches offer a unique perspective on how this enzyme functions at an electronic and atomistic level. In this article, we discuss state-of-the art quantum chemical methods and how they have helped deepen our comprehension of [NiFe] hydrogenase. We outline the key strategies that can be used to compute the (i) geometry, (ii) electronic structure, (iii) thermodynamics and (iv) kinetic properties associated with the enzymatic activity of [NiFe] hydrogenase and other bioinorganic complexes. 2018-04-30T19:15:39Z 2018-04-30T19:15:39Z 2017-05 Article http://purl.org/eprint/type/JournalArticle 0071-1365 1744-1358 http://hdl.handle.net/1721.1/115113 Vaissier, Valerie and Troy Van Voorhis. “Quantum Chemical Approaches to [NiFe] Hydrogenase.” Essays In Biochemistry 61, 2 (May 2017): 293–303 © 2017 The Author(s) https://orcid.org/0000-0003-1487-2910 https://orcid.org/0000-0001-7111-0176 en_US https://doi.org/10.1042/EBC20160079 Essays In Biochemistry Creative Commons Attribution-Noncommercial-Share Alike http://creativecommons.org/licenses/by-nc-sa/4.0/ application/pdf Portland Press Prof. Van Voorhis via Erja Kajosalo |
| spellingShingle | Vaissier, Valerie Van Voorhis, Troy Quantum chemical approaches to [NiFe] hydrogenase |
| title | Quantum chemical approaches to [NiFe] hydrogenase |
| title_full | Quantum chemical approaches to [NiFe] hydrogenase |
| title_fullStr | Quantum chemical approaches to [NiFe] hydrogenase |
| title_full_unstemmed | Quantum chemical approaches to [NiFe] hydrogenase |
| title_short | Quantum chemical approaches to [NiFe] hydrogenase |
| title_sort | quantum chemical approaches to nife hydrogenase |
| url | http://hdl.handle.net/1721.1/115113 https://orcid.org/0000-0003-1487-2910 https://orcid.org/0000-0001-7111-0176 |
| work_keys_str_mv | AT vaissiervalerie quantumchemicalapproachestonifehydrogenase AT vanvoorhistroy quantumchemicalapproachestonifehydrogenase |