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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