Multiple high-level QM/MM reaction paths demonstrate transition-state stabilization in chorismate mutase: correlation of barrier height with transition-state stabilization |
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| Authors: | Claeyssens Frederik Ranaghan Kara E Manby Frederick R Harvey Jeremy N Mulholland Adrian J |
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| Institution: | School of Chemistry, University of Bristol, Bristol, UK. |
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| 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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