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...
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th-cmuir.6653943832-450112018-01-24T06:04:07Z 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 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. 2018-01-24T06:04:07Z 2018-01-24T06:04:07Z 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/6653943832/45011 |
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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 |
| spellingShingle |
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 |
| 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 |
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https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=84903707057&origin=inward http://cmuir.cmu.ac.th/jspui/handle/6653943832/45011 |
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