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

Michael A L LimbReynier SuardíazIan M GrantAdrian J Mulholland

Published in: Chemistry (Weinheim an der Bergstrasse, Germany) (2018)

Hybrid quantum mechanics/molecular mechanics (QM/MM) calculations on lysozyme show significant distortion of the bound saccharide is required to facilitate the catalytic reaction.

Keyphrases

molecular dynamics
monte carlo
molecular dynamics simulations
single molecule
electron transfer