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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| Main Authors: | , , , |
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| Format: | Journal |
| Published: |
2018
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| 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 |
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| Institution: | Chiang Mai University |