Unveiling the Full Dynamical and Reactivity Profiles of Acetylcholinesterase: A Comprehensive All-Atom Investigation

• Published in: ACS catalysis Vol. 14; no. 3; pp. 1785 - 1796
• Main Authors: Célerse, Frédéric, Lagardère, Louis, Bouchibti, Yasmine, Nachon, Florian, Verdier, Laurent, Piquemal, Jean-Philip, Derat, Etienne
• Format: Journal Article
• Language: English
• Published: American Chemical Society 02.02.2024
• Subjects: Chemical Sciences; or physical chemistry; Theoretical and; acetylcholinesterase; QM/MM; molecular dynamics; biocatalysis; enzymology

Acetylcholinesterase is one of the most significant known serine hydrolases that governs the mammalian nervous system. Its high-rate speed, operating at the diffusion limit, combined with its buried active site feature, has made it a subject of extensive research over the last decades. Despite sever...