Quantum Mechanics/Molecular Mechanics simulations show saccharide distortion is required for reaction in hen egg-white lysozyme

Michael A. L. Limb, Reynier Suardíaz, Ian M. Grant, Adrian J. Mulholland*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

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

  • computational chemistry
  • enzyme catalysis
  • enzyme reaction mechanisms
  • lysozyme
  • molecular dynamics
  • QM/MM
  • RCUK
  • EPSRC
  • EP/G007705/1
  • EP/M022609/1
  • EP/M013219/1

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