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dc.creatorMatos, Karina S.-
dc.creatorCunha, Elaine F. F. da-
dc.creatorGonçalves, Arlan da Silva-
dc.creatorWilter, Alan-
dc.creatorKuča, Kamil-
dc.creatorFrança, Tanos C. C.-
dc.creatorRamalho, Teodorico C.-
dc.date.accessioned2018-01-26T13:00:20Z-
dc.date.available2018-01-26T13:00:20Z-
dc.date.issued2012-
dc.identifier.citationMATOS, K. S. et al. First principles calculations of thermodynamics and kinetic parameters and molecular dynamics simulations of acetylcholinesterase reactivators: can mouse data provide new insights into humans? Journal of Biomolecular Structure and Dynamics, New York, v. 30, n. 5, p. 546-558, 2012.pt_BR
dc.identifier.urihttp://www.tandfonline.com/doi/abs/10.1080/07391102.2012.687521pt_BR
dc.identifier.urihttp://repositorio.ufla.br/jspui/handle/1/28482-
dc.description.abstractWe 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.pt_BR
dc.languageen_USpt_BR
dc.publisherTaylor & Francispt_BR
dc.rightsrestrictAccesspt_BR
dc.sourceJournal of Biomolecular Structure and Dynamicspt_BR
dc.subjectAcetylcholinesterasept_BR
dc.subjectChemical mechanism of reactivationpt_BR
dc.subjectNeurotoxic agentspt_BR
dc.subjectAcetilcolinesterasept_BR
dc.subjectMecanismo químico de reativaçãopt_BR
dc.subjectAgentes neurotóxicospt_BR
dc.titleFirst principles calculations of thermodynamics and kinetic parameters and molecular dynamics simulations of acetylcholinesterase reactivators: can mouse data provide new insights into humans?pt_BR
dc.typeArtigopt_BR
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