QM/MM Simulations Show Saccharide Distortion is Required for Reaction in Hen Egg-White Lysozyme

Michael Limb, Reynier Suardiaz, Ian Grant, Adrian Mulholland

Research output: Contribution to journalArticlepeer-review

5 Citations (Scopus)
200 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 in the enzyme. The results also indicate that reaction occurs via anti attack of Asp52, with subsequent conformational change.
Original languageEnglish
JournalChemistry - A European Journal
Early online date22 Oct 2018
DOIs
Publication statusE-pub ahead of print - 22 Oct 2018

Keywords

  • enzyme-catalysed reaction mechanism
  • molecular dynamics
  • computational enzymology
  • enzyme catalysis

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