Unbinding of fluorinated oxime drug from the AChE gorge in polarizable water: a well-tempered metadynamics study
Author:
Affiliation:
1. Theoretical Chemistry Section
2. Chemistry Group
3. Bhabha Atomic Research Centre
4. Mumbai-400085
5. India
Abstract
A well-tempered metadynamics study reveals that fluorinated obidoxime is held more firmly in the AChE gorge in comparison to obidoxime.
Funder
Bhabha Atomic Research Centre
Publisher
Royal Society of Chemistry (RSC)
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://pubs.rsc.org/en/content/articlepdf/2017/CP/C6CP08518K
Reference55 articles.
1. Choline transporters, cholinergic transmission and cognition
2. Acetylcholinesterase: enzyme structure, reaction dynamics, and virtual transition states
3. Serine Protease Mechanism and Specificity
4. The Cholinesterases: From Genes to Proteins
5. Acetylcholinesterase :A Versatile Enzyme of Nervous System
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