Please use this identifier to cite or link to this item: http://repositorio.ufla.br/jspui/handle/1/28482
metadata.artigo.dc.title: First principles calculations of thermodynamics and kinetic parameters and molecular dynamics simulations of acetylcholinesterase reactivators: can mouse data provide new insights into humans?
metadata.artigo.dc.creator: Matos, Karina S.
Cunha, Elaine F. F. da
Gonçalves, Arlan da Silva
Wilter, Alan
Kuča, Kamil
França, Tanos C. C.
Ramalho, Teodorico C.
metadata.artigo.dc.subject: Acetylcholinesterase
Chemical mechanism of reactivation
Neurotoxic agents
Acetilcolinesterase
Mecanismo químico de reativação
Agentes neurotóxicos
metadata.artigo.dc.publisher: Taylor & Francis
metadata.artigo.dc.date.issued: 2012
metadata.artigo.dc.identifier.citation: MATOS, 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.
metadata.artigo.dc.description.abstract: We 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.
metadata.artigo.dc.identifier.uri: http://www.tandfonline.com/doi/abs/10.1080/07391102.2012.687521
http://repositorio.ufla.br/jspui/handle/1/28482
metadata.artigo.dc.language: en_US
Appears in Collections:DQI - Artigos publicados em periódicos

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