Quantum Mechanics/Molecular Mechanics Simulations Show Saccharide Distortion is Required for Reaction in Hen Egg-White Lysozyme

Michael A L Limb, Reynier Suardiaz Del Rio, Ian M Grant, Adrian Mulholland*

*Corresponding author for this work

Research output: Contribution to journal › Article (Academic Journal) › peer-review

2 Citations (Scopus)
102 Downloads (Pure)

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 languageEnglish
Pages (from-to)764-768
Number of pages5
JournalChemistry - A European Journal
Volume25
Issue number3
Early online date13 Dec 2018
DOIs
Publication statusPublished - 14 Jan 2019

Keywords

  • Enzyme-catalyzed Reaction Mechanism
  • Molecular dynamics
  • Computational Enzymology
  • Enzyme Catalysis

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    Accepted author manuscript, 1.02 MB

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