A wrench in the works of human acetylcholinesterase: soman induced conformational changes revealed by molecular dynamics simulations.

A wrench in the works of human acetylcholinesterase: soman induced conformational changes revealed by molecular dynamics simulations.

Irreversible inactivation of human acetylcholinesterase (hAChE) by organophosphorous pesticides (OPs) and chemical weapon agents (CWA) has severe morbidity and mortality consequences. We present data from quantum mechanics/molecular mechanics (QM/MM) and 80 classical molecular dynamics (MD) simulati...

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Bibliographic Details
Main Authors: Brian J Bennion, Sebnem G Essiz, Edmond Y Lau, Jean-Luc Fattebert, Aiyana Emigh, Felice C Lightstone
Format: Article
Language:English
Published: Public Library of Science (PLoS) 2015-01-01
Series:PLoS ONE
Online Access:http://europepmc.org/articles/PMC4395452?pdf=render

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http://europepmc.org/articles/PMC4395452?pdf=render

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