title: QM/MM simulations predict a covalent intermediate in the hen egg white lysozyme reaction with its natural substrate.
abstract: 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.
authors.affiliation: Centre for Computational Chemistry, School of Chemistry, University of Bristol, Bristol, UK BS8 1TS.
authors.forename: Anna L
authors.initials: AL
authors.lastname: Bowman
authors.forename: Ian M
authors.initials: IM
authors.lastname: Grant
authors.forename: Adrian J
authors.initials: AJ
authors.lastname: Mulholland
mesh_terms: D004529:Egg White; D008958:Models, Molecular; D009113:Muramidase / Q000378:metabolism*; D011789:Quantum Theory; D013379:Substrate Specificity; D013816:Thermodynamics
chemical_list: D009113:Muramidase