Comparison of DFT and ab initio QM/MM methods for modelling reaction in chorismate synthase

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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書目詳細資料
Main Authors:	Narin Lawan, Kara E. Ranaghan, Frederick R. Manby, Adrian J. Mulholland
格式:	雜誌
出版:	2018
在線閱讀:	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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