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Quantum Mechanics/Molecular Mechanics Simulations Show Saccharide Distortion is Required for Reaction in Hen Egg-White Lysozyme |
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| Authors: | Dr. Michael A. L. Limb Dr. Reynier Suardíaz Dr. Ian M. Grant Prof. Adrian J. Mulholland |
| Affiliation: | 1. School of Chemistry, University of Bristol, Cantock's Close, Bristol, BS81TS UK;2. Present address: Institute of Psychiatry, Psychology & Neuroscience, King's College London, Denmark Hill, London, SE5 8AF UK |
| Abstract: | Hybrid quantum mechanics/molecular mechanics (QM/MM) calculations on lysozyme show significant distortion of the bound saccharide is required to facilitate the catalytic reaction. |
| Keywords: | computational chemistry enzyme catalysis enzyme reaction mechanisms lysozyme molecular dynamics QM/MM |