Conformational effects in enzyme catalysis: QM/MM free energy calculation of the 'NAC' contribution in chorismate mutase |
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| Authors: | Ranaghan Kara E Mulholland Adrian J |
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| Institution: | Centre for Computational Chemistry, School of Chemistry, University of Bristol, Bristol, UK. |
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| Abstract: | The controversial 'near attack conformation'(NAC) effect in the important model enzyme chorismate mutase is calculated to be 3.8-4.6 kcal mol(-1) by QM/MM free energy perturbation molecular dynamics methods, showing that the NAC effect by itself does not account for catalysis in this enzyme. |
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