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Catalytic Reaction Mechanism of Acetylcholinesterase Determined by Born-Oppenheimer ab initio QM/MM Molecular Dynamics Simulations

Acetylcholinesterase (AChE) is a remarkably efficient serine hydrolase responsible for the termination of impulse signaling at cholinergic synapses. By employing Born-Oppenheimer molecular dynamics simulations with B3LYP/6-31G(d) QM/MM potential and the umbrella sampling method, we have characterize...

Disgrifiad llawn

Wedi'i Gadw mewn:
Manylion Llyfryddiaeth
Prif Awduron: Zhou, Yanzi, Wang, Shenglong, Zhang, Yingkai
Fformat: Artigo
Iaith:Inglês
Cyhoeddwyd: 2010
Pynciau:
Mynediad Ar-lein:https://ncbi.nlm.nih.gov/pmc/articles/PMC2919153/
https://ncbi.nlm.nih.gov/pubmed/20550161
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/jp104258d
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