Projects per year
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.
Original language | English |
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Pages (from-to) | 764-768 |
Number of pages | 5 |
Journal | Chemistry - A European Journal |
Volume | 25 |
Issue number | 3 |
Early online date | 13 Dec 2018 |
DOIs | |
Publication status | Published - 14 Jan 2019 |
Keywords
- Enzyme-catalyzed Reaction Mechanism
- Molecular dynamics
- Computational Enzymology
- Enzyme Catalysis
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Dive into the research topics of 'Quantum Mechanics/Molecular Mechanics Simulations Show Saccharide Distortion is Required for Reaction in Hen Egg-White Lysozyme'. Together they form a unique fingerprint.Projects
- 2 Finished
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CCP-BioSim: Biomolecular Simulation at the Life Sciences Interface
1/07/15 → 30/04/21
Project: Research
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Computational tools for enzyme engineering: bridging the gap between enzymologists and expert simulation
15/07/14 → 15/06/16
Project: Research
Equipment
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HPC (High Performance Computing) Facility
Susan L Pywell (Manager), Simon A Burbidge (Other), Polly E Eccleston (Other) & Simon H Atack (Other)
Facility/equipment: Facility