First principles calculations of thermodynamics and kinetic parameters and molecular dynamics simulations of acetylcholinesterase reactivators: can mouse data provide new insights into humans?

Registro completo de metadados
MetadadosDescriçãoIdioma
Autor(es): dc.creatorMatos, Karina S.-
Autor(es): dc.creatorCunha, Elaine F. F. da-
Autor(es): dc.creatorGonçalves, Arlan da Silva-
Autor(es): dc.creatorWilter, Alan-
Autor(es): dc.creatorKuča, Kamil-
Autor(es): dc.creatorFrança, Tanos C. C.-
Autor(es): dc.creatorRamalho, Teodorico C.-
Data de aceite: dc.date.accessioned2026-02-09T11:43:58Z-
Data de disponibilização: dc.date.available2026-02-09T11:43:58Z-
Data de envio: dc.date.issued2018-01-26-
Data de envio: dc.date.issued2018-01-26-
Data de envio: dc.date.issued2012-
Fonte completa do material: dc.identifierhttps://repositorio.ufla.br/handle/1/28482-
Fonte completa do material: dc.identifierhttp://www.tandfonline.com/doi/abs/10.1080/07391102.2012.687521-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/capes/1146234-
Descrição: dc.descriptionWe have applied a theoretical methodology, previously developed to evaluate the association and kinetic reactivation constants of oximes, comparing theoretical data obtained for human acetylcholinesterase (HsAChE) with in vitro results from Mus musculus AChE (MmAChE) previously reported in the literature. Our results, further checked by additional molecular dynamics simulations steps, showed a good correlation between the theoretical and experimental data, supporting the methodology as appropriate for prediction of thermodynamic and kinetic parameters and corroborated MmAChE as a suitable model for studies with HsAChE.-
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.subjectChemical mechanism of reactivation-
Palavras-chave: dc.subjectNeurotoxic agents-
Palavras-chave: dc.subjectAcetilcolinesterase-
Palavras-chave: dc.subjectMecanismo químico de reativação-
Palavras-chave: dc.subjectAgentes neurotóxicos-
Título: dc.titleFirst principles calculations of thermodynamics and kinetic parameters and molecular dynamics simulations of acetylcholinesterase reactivators: can mouse data provide new insights into humans?-
Tipo de arquivo: dc.typeArtigo-
Aparece nas coleções:Repositório Institucional da Universidade Federal de Lavras (RIUFLA)

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