Recent Trends in Quantum Chemical Modeling of Enzymatic Reactions
The quantum chemical cluster approach is a powerful method for investigating enzymatic reactions. Over the past two decades, a large number of highly diverse systems have been studied and a great wealth of mechanistic insight has been developed using this technique. This Perspective reviews the curr...
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| Published in | Journal of the American Chemical Society Vol. 139; no. 20; pp. 6780 - 6786 |
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| Main Author | |
| Format | Journal Article |
| Language | English |
| Published |
United States
American Chemical Society
24.05.2017
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| Online Access | Get full text |
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| Abstract | The quantum chemical cluster approach is a powerful method for investigating enzymatic reactions. Over the past two decades, a large number of highly diverse systems have been studied and a great wealth of mechanistic insight has been developed using this technique. This Perspective reviews the current status of the methodology. The latest technical developments are highlighted, and challenges are discussed. Some recent applications are presented to illustrate the capabilities and progress of this approach, and likely future directions are outlined. |
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| AbstractList | The quantum chemical cluster approach is a powerful method for investigating enzymatic reactions. Over the past two decades, a large number of highly diverse systems have been studied and a great wealth of mechanistic insight has been developed using this technique. This Perspective reviews the current status of the methodology. The latest technical developments are highlighted, and challenges are discussed. Some recent applications are presented to illustrate the capabilities and progress of this approach, and likely future directions are outlined. The quantum chemical cluster approach is a powerful method for investigating enzymatic reactions. Over the past two decades, a large number of highly diverse systems have been studied and a great wealth of mechanistic insight has been developed using this technique. This Perspective reviews the current status of the methodology. The latest technical developments are highlighted, and challenges are discussed. Some recent applications are presented to illustrate the capabilities and progress of this approach, and likely future directions are outlined.The quantum chemical cluster approach is a powerful method for investigating enzymatic reactions. Over the past two decades, a large number of highly diverse systems have been studied and a great wealth of mechanistic insight has been developed using this technique. This Perspective reviews the current status of the methodology. The latest technical developments are highlighted, and challenges are discussed. Some recent applications are presented to illustrate the capabilities and progress of this approach, and likely future directions are outlined. |
| Author | Himo, Fahmi |
| AuthorAffiliation | Arrhenius Laboratory, Department of Organic Chemistry Stockholm University |
| AuthorAffiliation_xml | – name: Stockholm University – name: Arrhenius Laboratory, Department of Organic Chemistry |
| Author_xml | – sequence: 1 givenname: Fahmi orcidid: 0000-0002-1012-5611 surname: Himo fullname: Himo, Fahmi email: fahmi.himo@su.se |
| BackLink | https://www.ncbi.nlm.nih.gov/pubmed/28493715$$D View this record in MEDLINE/PubMed https://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-144817$$DView record from Swedish Publication Index |
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| Cites_doi | 10.1002/jcc.24396 10.1021/cr100070p 10.1021/cs5009738 10.1039/C5OB00690B 10.1002/jcc.21458 10.1002/wcms.30 10.1021/acs.biochem.6b00788 10.1021/bi300496e 10.1002/ejic.200700117 10.1021/jp902940c 10.1021/acs.biochem.5b01205 10.1002/qua.25228 10.1021/ic500091k 10.1021/cr400327t 10.1021/ja506934k 10.1021/acscatal.6b02842 10.1021/ct100213e 10.1002/cphc.201402016 10.1039/B907340J 10.1002/wcms.1281 10.1021/ct049844p 10.1021/jp901850c 10.1021/jacs.6b03846 10.1139/V09-092 10.1002/wcms.1173 10.1016/j.bioorg.2007.08.003 10.1021/jz101279n 10.1021/acs.inorgchem.6b02540 10.1103/PhysRevB.37.785 10.1021/acs.inorgchem.5b00700 10.1021/jp1091575 10.1002/qua.24868 10.1021/bi400215w 10.1111/febs.13525 10.1002/chem.201503802 10.1021/acs.accounts.6b00249 10.1039/C4CP05975A 10.1021/bi201722j 10.1021/ar700111a 10.1021/jo201447e 10.1021/acs.inorgchem.5b01506 10.1002/wcms.10 10.1002/wcms.13 10.1021/acscatal.6b03249 10.1021/jp1089855 10.1007/s00775-017-1441-8 10.7717/peerj.1994 10.1021/acs.jctc.5b00854 10.1021/ct200031t 10.1002/anie.201300594 10.1021/acs.jctc.5b00246 10.1021/jz5018703 10.1021/jp206570n 10.1002/(SICI)1521-3773(19991203)38:23<3510::AID-ANIE3510>3.0.CO;2-# 10.1002/9780470122884.ch4 10.1007/978-3-642-28554-7_22 10.1021/acs.joc.6b01872 10.1021/jacs.5b03836 10.1021/ja056153+ 10.1021/ja306794p 10.1021/ol300385k 10.1021/acscatal.6b01562 10.1021/bi000914y 10.1021/ja1067542 10.1007/s00775-014-1172-z 10.1002/wcms.1153 10.1002/chem.201605430 10.1021/acs.jcim.5b00140 10.1073/pnas.1521020113 10.1021/ct8000443 10.1016/j.cbpa.2009.02.007 10.1021/ar900117k 10.1038/nature10247 10.1007/s00775-009-0511-y 10.1007/s00775-016-1356-9 10.1073/pnas.1614807113 10.1039/c0dt00778a 10.1063/1.464913 10.1021/jp805876e 10.1021/acs.jcim.5b00359 10.1016/j.jmb.2015.01.007 10.1021/cr400388t 10.1002/adsc.201401028 10.1021/ja9906296 10.1021/ja991997c 10.1038/nchem.1677 10.1111/j.1432-1033.1995.271_c.x 10.1002/anie.201207916 10.1016/B978-008045382-8.00160-X |
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| References | ref3/cit3 ref27/cit27 ref1/cit1e ref1/cit1d ref1/cit1g ref1/cit1f ref16/cit16 ref12/cit12c ref12/cit12b ref12/cit12a ref23/cit23 ref8/cit8 ref2/cit2b ref2/cit2a ref1/cit1a ref34/cit34 ref1/cit1c ref37/cit37 ref1/cit1b ref20/cit20 ref5/cit5b ref17/cit17 ref5/cit5c ref10/cit10 ref5/cit5a ref35/cit35 ref21/cit21 ref7/cit7e ref7/cit7d ref11/cit11c ref11/cit11b ref11/cit11e ref11/cit11d ref11/cit11a ref13/cit13 ref7/cit7c ref7/cit7b ref5/cit5l ref7/cit7a ref5/cit5m ref5/cit5j ref19/cit19a ref5/cit5k ref5/cit5h ref24/cit24 ref38/cit38 ref5/cit5i ref5/cit5f ref5/cit5g ref5/cit5d ref5/cit5e ref36/cit36 ref19/cit19d ref19/cit19c ref19/cit19b ref9/cit9c ref9/cit9b ref9/cit9a ref25/cit25 ref29/cit29 ref32/cit32 ref31/cit31b ref39/cit39 ref14/cit14 ref31/cit31c ref31/cit31a ref9/cit9d ref18/cit18f ref18/cit18g ref18/cit18d ref18/cit18e ref26/cit26 ref6/cit6d ref18/cit18b ref4/cit4a ref6/cit6e ref18/cit18c ref4/cit4b ref4/cit4c ref18/cit18a ref28/cit28a ref15/cit15 ref28/cit28b ref22/cit22 ref33/cit33 ref30/cit30 ref6/cit6a ref6/cit6b ref6/cit6c |
| References_xml | – ident: ref25/cit25 doi: 10.1002/jcc.24396 – ident: ref1/cit1f doi: 10.1021/cr100070p – ident: ref22/cit22 doi: 10.1021/cs5009738 – ident: ref5/cit5i doi: 10.1039/C5OB00690B – ident: ref9/cit9c doi: 10.1002/jcc.21458 – ident: ref10/cit10 doi: 10.1002/wcms.30 – ident: ref5/cit5a doi: 10.1021/acs.biochem.6b00788 – ident: ref21/cit21 doi: 10.1021/bi300496e – ident: ref18/cit18g doi: 10.1002/ejic.200700117 – ident: ref11/cit11a doi: 10.1021/jp902940c – ident: ref27/cit27 doi: 10.1021/acs.biochem.5b01205 – ident: ref24/cit24 doi: 10.1002/qua.25228 – ident: ref5/cit5m doi: 10.1021/ic500091k – ident: ref6/cit6d doi: 10.1021/cr400327t – ident: ref16/cit16 doi: 10.1021/ja506934k – ident: ref15/cit15 doi: 10.1021/acscatal.6b02842 – ident: ref12/cit12b doi: 10.1021/ct100213e – ident: ref5/cit5l doi: 10.1002/cphc.201402016 – ident: ref11/cit11b doi: 10.1039/B907340J – ident: ref7/cit7a doi: 10.1002/wcms.1281 – ident: ref19/cit19a doi: 10.1021/ct049844p – ident: ref18/cit18e doi: 10.1021/jp901850c – ident: ref5/cit5d doi: 10.1021/jacs.6b03846 – ident: ref19/cit19c doi: 10.1139/V09-092 – ident: ref7/cit7c doi: 10.1002/wcms.1173 – ident: ref9/cit9a doi: 10.1016/j.bioorg.2007.08.003 – ident: ref12/cit12a doi: 10.1021/jz101279n – ident: ref6/cit6a doi: 10.1021/acs.inorgchem.6b02540 – ident: ref2/cit2b doi: 10.1103/PhysRevB.37.785 – ident: ref6/cit6c doi: 10.1021/acs.inorgchem.5b00700 – ident: ref11/cit11d doi: 10.1021/jp1091575 – ident: ref1/cit1a doi: 10.1002/qua.24868 – ident: ref7/cit7d doi: 10.1021/bi400215w – ident: ref23/cit23 doi: 10.1111/febs.13525 – ident: ref7/cit7b doi: 10.1002/chem.201503802 – ident: ref3/cit3 doi: 10.1021/acs.accounts.6b00249 – ident: ref5/cit5j doi: 10.1039/C4CP05975A – ident: ref19/cit19d doi: 10.1021/bi201722j – ident: ref13/cit13 doi: 10.1021/ar700111a – ident: ref11/cit11e doi: 10.1021/jo201447e – ident: ref5/cit5h doi: 10.1021/acs.inorgchem.5b01506 – ident: ref8/cit8 doi: 10.1002/wcms.10 – ident: ref1/cit1d doi: 10.1002/wcms.13 – ident: ref30/cit30 doi: 10.1021/acscatal.6b03249 – ident: ref18/cit18c doi: 10.1021/jp1089855 – ident: ref18/cit18a doi: 10.1007/s00775-017-1441-8 – ident: ref38/cit38 doi: 10.7717/peerj.1994 – ident: ref6/cit6b doi: 10.1021/acs.jctc.5b00854 – ident: ref9/cit9d doi: 10.1021/ct200031t – ident: ref32/cit32 doi: 10.1002/anie.201300594 – ident: ref12/cit12c doi: 10.1021/acs.jctc.5b00246 – ident: ref39/cit39 doi: 10.1021/jz5018703 – ident: ref18/cit18b doi: 10.1021/jp206570n – ident: ref4/cit4c doi: 10.1002/(SICI)1521-3773(19991203)38:23<3510::AID-ANIE3510>3.0.CO;2-# – ident: ref35/cit35 doi: 10.1002/9780470122884.ch4 – ident: ref1/cit1c doi: 10.1007/978-3-642-28554-7_22 – ident: ref5/cit5e doi: 10.1021/acs.joc.6b01872 – ident: ref5/cit5k doi: 10.1021/jacs.5b03836 – ident: ref19/cit19b doi: 10.1021/ja056153+ – ident: ref6/cit6e doi: 10.1021/ja306794p – ident: ref31/cit31a doi: 10.1021/ol300385k – ident: ref34/cit34 doi: 10.1021/acscatal.6b01562 – ident: ref36/cit36 doi: 10.1021/bi000914y – ident: ref33/cit33 doi: 10.1021/ja1067542 – ident: ref14/cit14 doi: 10.1007/s00775-014-1172-z – ident: ref7/cit7e doi: 10.1002/wcms.1153 – ident: ref5/cit5b doi: 10.1002/chem.201605430 – ident: ref5/cit5g doi: 10.1021/acs.jcim.5b00140 – ident: ref20/cit20 doi: 10.1073/pnas.1521020113 – ident: ref9/cit9b doi: 10.1021/ct8000443 – ident: ref18/cit18d doi: 10.1016/j.cbpa.2009.02.007 – ident: ref26/cit26 doi: 10.1021/ar900117k – ident: ref28/cit28a doi: 10.1038/nature10247 – ident: ref1/cit1g doi: 10.1007/s00775-009-0511-y – ident: ref5/cit5c doi: 10.1007/s00775-016-1356-9 – ident: ref5/cit5f doi: 10.1073/pnas.1614807113 – ident: ref11/cit11c doi: 10.1039/c0dt00778a – ident: ref2/cit2a doi: 10.1063/1.464913 – ident: ref18/cit18f doi: 10.1021/jp805876e – ident: ref37/cit37 doi: 10.1021/acs.jcim.5b00359 – ident: ref28/cit28b doi: 10.1016/j.jmb.2015.01.007 – ident: ref1/cit1b doi: 10.1021/cr400388t – ident: ref31/cit31c doi: 10.1002/adsc.201401028 – ident: ref4/cit4b doi: 10.1021/ja9906296 – ident: ref4/cit4a doi: 10.1021/ja991997c – ident: ref17/cit17 doi: 10.1038/nchem.1677 – ident: ref29/cit29 doi: 10.1111/j.1432-1033.1995.271_c.x – ident: ref31/cit31b doi: 10.1002/anie.201207916 – ident: ref1/cit1e doi: 10.1016/B978-008045382-8.00160-X |
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| Snippet | The quantum chemical cluster approach is a powerful method for investigating enzymatic reactions. Over the past two decades, a large number of highly diverse... |
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| SubjectTerms | enzymatic reactions mechanistic models quantum mechanics |
| Title | Recent Trends in Quantum Chemical Modeling of Enzymatic Reactions |
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