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

• Published in: Chemical physics letters Vol. 556; pp. 251 - 255
• Main Authors: Polyakov, Igor V., Grigorenko, Bella L., Moskovsky, Alexander A., Pentkovski, Vladimir M., Nemukhin, Alexander V.
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 29.01.2013

[Display omitted] ► 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 ‘R...