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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Detalles Bibliográficos
Autores principales: Bennion, Brian J., Essiz, Sebnem G., Lau, Edmond Y., Fattebert, Jean-Luc, Emigh, Aiyana, Lightstone, Felice C.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Public Library of Science 2015
Materias:
Research Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4395452/
https://www.ncbi.nlm.nih.gov/pubmed/25874456
http://dx.doi.org/10.1371/journal.pone.0121092

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4395452/
https://www.ncbi.nlm.nih.gov/pubmed/25874456
http://dx.doi.org/10.1371/journal.pone.0121092

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