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*

*Corresponding author for this work

Research output: Contribution to journalArticle (Academic Journal)peer-review

16 Citations (Scopus)
305 Downloads (Pure)

Abstract

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.

Original languageEnglish
Pages (from-to)380-385
Number of pages6
JournalChemical Physics Letters
Volume608
DOIs
Publication statusPublished - 21 Jul 2014

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