QM/MM simulations predict a covalent intermediate in the hen egg white lysozyme reaction with its natural substrate.
Quantum mechanics/molecular mechanics (QM/MM) molecular dynamics simulations indicate that the reaction of native HEWL with its natural substrate involves a covalent intermediate, in contrast to the 'textbook' mechanism for this seminal enzyme.
Bowman
Anna L
AL
Centre for Computational Chemistry, School of Chemistry, University of Bristol, Bristol, UK BS8 1TS.
Grant
Ian M
IM
Mulholland
Adrian J
AJ
D004529:Egg White; D008958:Models, Molecular; D009113:Muramidase / Q000378:metabolism*; D011789:Quantum Theory; D013379:Substrate Specificity; D013816:Thermodynamics
D009113:Muramidase