Towards quantum-based modeling of enzymatic reaction pathways: Application to the acetylholinesterase catalysis

► Acylation stage of acetylcholine hydrolysis by acetylcholinesterase was considered. ► Stability of the first tetrahedral intermediate consistent with experiments was confirmed. ► QM/MM and fragment molecular orbital approaches were applied. ► GAMESS(US) code operational on the 'RSC Tornado' computational cluster was used.