QM/MM simulations predict a covalent intermediate in the hen egg white lysozyme reaction with its natural substrate |
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| Authors: | Bowman Anna L Grant Ian M Mulholland Adrian J |
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| Affiliation: | Centre for Computational Chemistry, School of Chemistry, University of Bristol, Bristol, UKBS8 1TS. Adrian.Mulholland@bristol.ac.uk. |
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| Abstract: | Quantum mechanics/molecular mechanics (QM/MM) molecular dynamics simulations indicate that the reaction of native HEWL with its natural substrate involves a covalent intermediate, in contrast to the 'textbook' mechanism for this seminal enzyme. |
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