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 |
---|---|
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
- computational chemistry
- enzyme catalysis
- enzyme reaction mechanisms
- lysozyme
- molecular dynamics
- QM/MM
- RCUK
- EPSRC
- EP/G007705/1
- EP/M022609/1
- EP/M013219/1
Fingerprint
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.Datasets
-
Supporting Information for 'Quantum Mechanics/Molecular Mechanics simulations show saccharide distortion is required for reaction in hen egg-white lysozyme'.
Limb, M. A. L. (Creator), Suardiaz Del Rio, R. (Creator), Grant, I. M. (Creator) & Mulholland, A. J. (Creator), Wiley Online Library, 14 Jan 2019
Dataset
File