| Title : Reactivation steps by 2-PAM of tabun-inhibited human acetylcholinesterase: reducing the computational cost in hybrid QM\/MM methods - da Silva Goncalves_2014_J.Biomol.Struct.Dyn_32_301 |
| Author(s) : da Silva Goncalves A , Franca TCC , Caetano MS , Ramalho TC |
| Ref : J Biomol Struct Dyn , 32 :301 , 2014 |
|
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. |
| PubMedSearch : da Silva Goncalves_2014_J.Biomol.Struct.Dyn_32_301 |
| PubMedID: 23527625 |
da Silva Goncalves A, Franca TCC, Caetano MS, Ramalho TC (2014)
Reactivation steps by 2-PAM of tabun-inhibited human acetylcholinesterase: reducing the computational cost in hybrid QM\/MM methods
J Biomol Struct Dyn
32 :301
da Silva Goncalves A, Franca TCC, Caetano MS, Ramalho TC (2014)
J Biomol Struct Dyn
32 :301