Comparison of DFT and ab initio QM/MM methods for modelling reaction in chorismate synthase
Quantum mechanics/molecular mechanics (QM/MM) methods are a popular tool in the investigation of enzyme reactions. Here, we compare B3LYP density functional theory (DFT) and ab initio QM/MM methods for modelling the conversion of 5-enolpyruvylshikimate-3-phosphate to chorismate in chorismate synthas...
Saved in:
| Main Authors: | , , , |
|---|---|
| Format: | Journal |
| Published: |
2018
|
| Subjects: | |
| Online Access: | https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=84903707057&origin=inward http://cmuir.cmu.ac.th/jspui/handle/6653943832/53351 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| Institution: | Chiang Mai University |
| id |
th-cmuir.6653943832-53351 |
|---|---|
| record_format |
dspace |
| spelling |
th-cmuir.6653943832-533512018-09-04T10:01:01Z Comparison of DFT and ab initio QM/MM methods for modelling reaction in chorismate synthase Narin Lawan Kara E. Ranaghan Frederick R. Manby Adrian J. Mulholland Chemistry Physics and Astronomy Quantum mechanics/molecular mechanics (QM/MM) methods are a popular tool in the investigation of enzyme reactions. Here, we compare B3LYP density functional theory (DFT) and ab initio QM/MM methods for modelling the conversion of 5-enolpyruvylshikimate-3-phosphate to chorismate in chorismate synthase. Good agreement with experimental data is only obtained at the SCS-MP2/CHARMM27 level for a reaction mechanism in which phosphate elimination precedes proton transfer. B3LYP predicts reaction energetics that are qualitatively wrong, stressing the need for ab initio QM/MM methods, and caution in interpretation of DFT results for this enzyme. © 2014 Elsevier B.V. All rights reserved. 2018-09-04T09:47:32Z 2018-09-04T09:47:32Z 2014-07-21 Journal 00092614 2-s2.0-84903707057 10.1016/j.cplett.2014.06.010 https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=84903707057&origin=inward http://cmuir.cmu.ac.th/jspui/handle/6653943832/53351 |
| institution |
Chiang Mai University |
| building |
Chiang Mai University Library |
| country |
Thailand |
| collection |
CMU Intellectual Repository |
| topic |
Chemistry Physics and Astronomy |
| spellingShingle |
Chemistry Physics and Astronomy Narin Lawan Kara E. Ranaghan Frederick R. Manby Adrian J. Mulholland Comparison of DFT and ab initio QM/MM methods for modelling reaction in chorismate synthase |
| description |
Quantum mechanics/molecular mechanics (QM/MM) methods are a popular tool in the investigation of enzyme reactions. Here, we compare B3LYP density functional theory (DFT) and ab initio QM/MM methods for modelling the conversion of 5-enolpyruvylshikimate-3-phosphate to chorismate in chorismate synthase. Good agreement with experimental data is only obtained at the SCS-MP2/CHARMM27 level for a reaction mechanism in which phosphate elimination precedes proton transfer. B3LYP predicts reaction energetics that are qualitatively wrong, stressing the need for ab initio QM/MM methods, and caution in interpretation of DFT results for this enzyme. © 2014 Elsevier B.V. All rights reserved. |
| format |
Journal |
| author |
Narin Lawan Kara E. Ranaghan Frederick R. Manby Adrian J. Mulholland |
| author_facet |
Narin Lawan Kara E. Ranaghan Frederick R. Manby Adrian J. Mulholland |
| author_sort |
Narin Lawan |
| title |
Comparison of DFT and ab initio QM/MM methods for modelling reaction in chorismate synthase |
| title_short |
Comparison of DFT and ab initio QM/MM methods for modelling reaction in chorismate synthase |
| title_full |
Comparison of DFT and ab initio QM/MM methods for modelling reaction in chorismate synthase |
| title_fullStr |
Comparison of DFT and ab initio QM/MM methods for modelling reaction in chorismate synthase |
| title_full_unstemmed |
Comparison of DFT and ab initio QM/MM methods for modelling reaction in chorismate synthase |
| title_sort |
comparison of dft and ab initio qm/mm methods for modelling reaction in chorismate synthase |
| publishDate |
2018 |
| url |
https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=84903707057&origin=inward http://cmuir.cmu.ac.th/jspui/handle/6653943832/53351 |
| _version_ |
1681424119044767744 |