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Publication - Professor Adrian Mulholland

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

    Citation

    Limb, MAL, Rio, RSD, Grant, IM & Mulholland, A, 2019, ‘Quantum Mechanics/Molecular Mechanics Simulations Show Saccharide Distortion is Required for Reaction in Hen Egg-White Lysozyme’. Chemistry - A European Journal, vol 25., pp. 764-768

    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.

    Full details in the University publications repository