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

Chemistry. 2019 Jan 14;25(3):764-768. doi: 10.1002/chem.201805250. Epub 2018 Dec 13.

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: QM/MM; computational chemistry; enzyme catalysis; enzyme reaction mechanisms; lysozyme; molecular dynamics.

MeSH terms

  • Animals
  • Biocatalysis
  • Chickens
  • Molecular Dynamics Simulation*
  • Muramidase / chemistry
  • Muramidase / metabolism*
  • Peptidoglycan / metabolism*
  • Quantum Theory*
  • Thermodynamics

Substances

  • Peptidoglycan
  • hen egg lysozyme
  • Muramidase