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: | Article |
| Language: | English |
| Published: |
Elsevier
2014
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| Online Access: | http://www.scopus.com/inward/record.url?eid=2-s2.0-84903707057&partnerID=40&md5=5e4ddfa423529ab4b1c462e38a67ee48 http://cmuir.cmu.ac.th/handle/6653943832/4888 |
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| Institution: | Chiang Mai University |
| Language: | English |