Reactivation steps by 2-PAM of tabun-inhibited human acetylcholinesterase: reducing the computational cost in hybrid QM/MM methods

Gonçalves, Arlan da Silva; França, Tanos Celmar Costa; Caetano, Melissa Soares Melissa Soares; Ramalho, Teodorico Castro

Please use this identifier to cite or link to this item: http://repositorio.ufla.br/jspui/handle/1/41173

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DC Field	Value	Language
dc.creator	Gonçalves, Arlan da Silva	-
dc.creator	França, Tanos Celmar Costa	-
dc.creator	Caetano, Melissa Soares Melissa Soares	-
dc.creator	Ramalho, Teodorico Castro	-
dc.date.accessioned	2020-05-24T21:58:19Z	-
dc.date.available	2020-05-24T21:58:19Z	-
dc.date.issued	2014	-
dc.identifier.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.	pt_BR
dc.identifier.uri	https://www.tandfonline.com/doi/abs/10.1080/07391102.2013.765361	pt_BR
dc.identifier.uri	http://repositorio.ufla.br/jspui/handle/1/41173	-
dc.description.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.	pt_BR
dc.language	en_US	pt_BR
dc.publisher	Taylor & Francis	pt_BR
dc.rights	restrictAccess	pt_BR
dc.source	Journal of Biomolecular Structure and Dynamics	pt_BR
dc.subject	Acetylcholinesterase	pt_BR
dc.subject	Integrated QM/MM	pt_BR
dc.subject	Chemical mechanism of reactivation	pt_BR
dc.subject	Neurotoxic agents	pt_BR
dc.subject	Quantum Mechanics/Molecular Mechanics method (QM/MM)	pt_BR
dc.title	Reactivation steps by 2-PAM of tabun-inhibited human acetylcholinesterase: reducing the computational cost in hybrid QM/MM methods	pt_BR
dc.type	Artigo	pt_BR
Appears in Collections:	DQI - Artigos publicados em periódicos

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