On quantum mechanical - molecular mechanical (QM/MM) approaches to model hydrolysis of acetylcholine by acetylcholinesterase

► Acylation stage of acetylcholine hydrolysis by acetylcholinesterase is modeled. ► Energy relief is computed by electronically embedding QM/MM method. ► Analysis of possible discrepancies in different QM/MM results is performed. ► Stability of the first tetrahedral intermediate is confirmed.