Energetics of Ortho-7 (Oxime Drug) Translocation through the Active-Site Gorge of Tabun Conjugated Acetylcholinesterase

Oxime drugs translocate through the 20 Å active-site gorge of acetylcholinesterase in order to liberate the enzyme from organophosphorus compounds’ (such as tabun) conjugation. Here we report bidirectional steered molecular dynamics simulations of oxime drug (Ortho-7) translocation through the gorge...

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Detalles Bibliográficos
Autores principales: Sinha, Vivek, Ganguly, Bishwajit, Bandyopadhyay, Tusar
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Public Library of Science 2012
Materias:
Research Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3394793/
https://www.ncbi.nlm.nih.gov/pubmed/22808117
http://dx.doi.org/10.1371/journal.pone.0040188

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3394793/
https://www.ncbi.nlm.nih.gov/pubmed/22808117
http://dx.doi.org/10.1371/journal.pone.0040188

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