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http://repositorio.ufla.br/jspui/handle/1/41173| Title: | Reactivation steps by 2-PAM of tabun-inhibited human acetylcholinesterase: reducing the computational cost in hybrid QM/MM methods |
| Keywords: | Acetylcholinesterase Integrated QM/MM Chemical mechanism of reactivation Neurotoxic agents Quantum Mechanics/Molecular Mechanics method (QM/MM) |
| Issue Date: | 2014 |
| Publisher: | Taylor & Francis |
| Citation: | GONÇALVES, 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. |
| Abstract: | The 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. |
| URI: | https://www.tandfonline.com/doi/abs/10.1080/07391102.2013.765361 http://repositorio.ufla.br/jspui/handle/1/41173 |
| Appears in Collections: | DQI - Artigos publicados em periódicos |
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