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

Página do item simplificado
dc.creatorGonçalves, Arlan da Silva
dc.creatorFrança, Tanos Celmar Costa
dc.creatorCaetano, Melissa Soares Melissa Soares
dc.creatorRamalho, Teodorico Castro
dc.date.accessioned2020-05-24T21:58:19Z
dc.date.available2020-05-24T21:58:19Z
dc.date.issued2014
dc.description.abstractThe 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.identifier.citationGONÇALVES, 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.urihttps://repositorio.ufla.br/handle/1/41173
dc.identifier.urihttps://www.tandfonline.com/doi/abs/10.1080/07391102.2013.765361pt_BR
dc.languageen_USpt_BR
dc.publisherTaylor & Francispt_BR
dc.rightsrestrictAccesspt_BR
dc.sourceJournal of Biomolecular Structure and Dynamicspt_BR
dc.subjectAcetylcholinesterasept_BR
dc.subjectIntegrated QM/MMpt_BR
dc.subjectChemical mechanism of reactivationpt_BR
dc.subjectNeurotoxic agentspt_BR
dc.subjectQuantum Mechanics/Molecular Mechanics method (QM/MM)pt_BR
dc.titleReactivation steps by 2-PAM of tabun-inhibited human acetylcholinesterase: reducing the computational cost in hybrid QM/MM methodspt_BR
dc.typeArtigopt_BR

Arquivos

Licença do pacote

Agora exibindo 1 - 1 de 1
Imagem de Miniatura
Nome:
license.txt
Tamanho:
953 B
Formato:
Item-specific license agreed upon to submission
Descrição:
Baixar

Coleções

DQI - Artigos publicados em periódicos