Title : Unbinding of fluorinated oxime drug from the AChE gorge in polarizable water: a well-tempered metadynamics study.

Pub. Date : 2017 Feb 15

PMID : 28165084






1 Functional Relationships(s)
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1 We systematically studied the unbinding of fluorinated obidoxime (FOBI) and non-fluorinated obidoxime (OBI) from the active site gorge of the serine hydrolase AChE in mean field polarizable water by employing all atom molecular dynamics simulations. Obidoxime Chloride acetylcholinesterase (Cartwright blood group) Homo sapiens