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Molecular Modelling Studies Of Acetylcholinesterase, Charilaos E. Linaras
Molecular Modelling Studies Of Acetylcholinesterase, Charilaos E. Linaras
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The controversial role of electrostatic interactions in the process of steering of acetylcholine into the active site of acetylcholinesterases was investigated in this study. A novel methodology was implemented to simulate the process of recognition of acetylcholine by Torpedo Californica and both wild type and charge neutralized mutated Human AChE. The obtained results suggest the important role of coulombic interactions in the steering process. The steering process of selected irreversible AChE inhibitors was also simulated supporting the role of electrostatic interactions in the recognition process.
A novel methodology was also employed to model the covalent adducts of Torpedo Californica and …