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Multiple high-level QM/MM reaction paths demonstrate transition-state stabilization in chorismate mutase: correlation of barrier height with transition-state stabilization
Authors:Claeyssens Frederik  Ranaghan Kara E  Manby Frederick R  Harvey Jeremy N  Mulholland Adrian J
Institution:School of Chemistry, University of Bristol, Bristol, UK.
Abstract:Multiple profiles for the reaction from chorismate to prephenate in the enzyme chorismate mutase calculated with hybrid density functional combined quantum mechanics/molecular mechanics methods (B3LYP/6-31G(d)-CHARMM27) agree well with experiment, and provide direct evidence of transition-state stabilization by this important enzyme, which is at the centre of current debates about the nature of enzyme catalysis.
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