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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Bibliographic Details
Main Authors: Narin Lawan, Kara E. Ranaghan, Frederick R. Manby, Adrian J. Mulholland
Format: Journal
Published: 2018
Online Access: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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Institution: Chiang Mai University
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