Formation of a Covalent Glycosyl–Enzyme Species in a Retaining Glycosyltransferase. Issue 42 (17th September 2013) - Rojas‐Cervellera, Víctor
Abstract Elusive glycosyl–enzyme adduct: Using classical MD simulations and QM/MM metadynamics, the long‐time sought glycosyl–enzyme covalent intermediate of a retaining glycosyltransferase, with a putative nucleophile residue in the active site, has been trapped (MD=molecular dynamics; QM/MM=quantum mechanics/molecular mechanics).