دورية
First principles calculations of thermodynamics and kinetic parameters and molecular dynamics simulations of acetylcholinesterase reactivators: can mouse data provide new insights into humans?
| العنوان: | First principles calculations of thermodynamics and kinetic parameters and molecular dynamics simulations of acetylcholinesterase reactivators: can mouse data provide new insights into humans? |
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| المؤلفون: | Matos, KarinaS., da Cunha, ElaineF.F., da Silva Gonçalves, Arlan, Wilter, Alan, Kuča, Kamil, França, TanosC.C., Ramalho, TeodoricoC. |
| المصدر: | Journal of Biomolecular Structure and Dynamics; September 2012, Vol. 30 Issue: 5 p546-558, 13p |
| مستخلص: | 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 vitroresults from Mus musculusAChE (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. |
| قاعدة البيانات: | Supplemental Index |
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Full Text Finder | تدمد: | 07391102 15380254 |
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| DOI: | 10.1080/07391102.2012.687521 |