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

Registro completo de metadados
MetadadosDescriçãoIdioma
Autor(es): dc.creatorGonçalves, Arlan da Silva-
Autor(es): dc.creatorFrança, Tanos Celmar Costa-
Autor(es): dc.creatorCaetano, Melissa Soares Melissa Soares-
Autor(es): dc.creatorRamalho, Teodorico Castro-
Data de aceite: dc.date.accessioned2026-02-09T11:48:41Z-
Data de disponibilização: dc.date.available2026-02-09T11:48:41Z-
Data de envio: dc.date.issued2020-05-24-
Data de envio: dc.date.issued2020-05-24-
Data de envio: dc.date.issued2014-
Fonte completa do material: dc.identifierhttps://repositorio.ufla.br/handle/1/41173-
Fonte completa do material: dc.identifierhttps://www.tandfonline.com/doi/abs/10.1080/07391102.2013.765361-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/capes/1147974-
Descrição: dc.descriptionThe 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.-
Idioma: dc.languageen-
Publicador: dc.publisherTaylor & Francis-
Direitos: dc.rightsrestrictAccess-
???dc.source???: dc.sourceJournal of Biomolecular Structure and Dynamics-
Palavras-chave: dc.subjectAcetylcholinesterase-
Palavras-chave: dc.subjectIntegrated QM/MM-
Palavras-chave: dc.subjectChemical mechanism of reactivation-
Palavras-chave: dc.subjectNeurotoxic agents-
Palavras-chave: dc.subjectQuantum Mechanics/Molecular Mechanics method (QM/MM)-
Título: dc.titleReactivation steps by 2-PAM of tabun-inhibited human acetylcholinesterase: reducing the computational cost in hybrid QM/MM methods-
Tipo de arquivo: dc.typeArtigo-
Aparece nas coleções:Repositório Institucional da Universidade Federal de Lavras (RIUFLA)

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