Please use this identifier to cite or link to this item: http://repositorio.ufla.br/jspui/handle/1/41173
Title: Reactivation steps by 2-PAM of tabun-inhibited human acetylcholinesterase: reducing the computational cost in hybrid QM/MM methods
Keywords: Acetylcholinesterase
Integrated QM/MM
Chemical mechanism of reactivation
Neurotoxic agents
Quantum Mechanics/Molecular Mechanics method (QM/MM)
Issue Date: 2014
Publisher: Taylor & Francis
Citation: GONÇALVES, A. da S. et al. Reactivation steps by 2-PAM of tabun-inhibited human acetylcholinesterase: reducing the computational cost in hybrid QM/MM methods. Journal of Biomolecular Structure and Dynamics, [S.l.], v. 32, n. 2, p. 301-307, 2014. DOI: 10.1080/07391102.2013.765361.
Abstract: The present work describes a simple integrated Quantum Mechanics/Molecular Mechanics method developed to study the reactivation steps by pralidoxime (2-PAM) of acetylcholinesterase (AChE) inhibited by the neurotoxic agent Tabun. The method was tested on an AChE model and showed to be able to corroborate most of the results obtained before, through a more complex and time-consuming methodology, proving to be suitable to this kind of mechanistic study at a lower computational cost.
URI: https://www.tandfonline.com/doi/abs/10.1080/07391102.2013.765361
http://repositorio.ufla.br/jspui/handle/1/41173
Appears in Collections:DQI - Artigos publicados em periódicos

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