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

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

2019

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

: 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:

Molecular mechanics
Inorganic chemistry
Chemistry
Distortion
Chemical physics
Egg white
Lysozyme
Molecular dynamics
QM/MM
Enzyme catalysis
Catalysis
Quantum mechanics

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