| Title : First principles calculations of thermodynamics and kinetic parameters and molecular dynamics simulations of acetylcholinesterase reactivators: can mouse data provide new insights into humans? - Matos_2012_J.Biomol.Struct.Dyn_30_546 |
| Author(s) : Matos KS , da Cunha EFF , da Silva Goncalves A , Wilter A , Kuca K , Franca TCC , Ramalho TC |
| Ref : J Biomol Struct Dyn , 30 :546 , 2012 |
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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. |
| PubMedSearch : Matos_2012_J.Biomol.Struct.Dyn_30_546 |
| PubMedID: 22731788 |
Matos KS, da Cunha EFF, da Silva Goncalves A, Wilter A, Kuca K, Franca TCC, Ramalho TC (2012)
First principles calculations of thermodynamics and kinetic parameters and molecular dynamics simulations of acetylcholinesterase reactivators: can mouse data provide new insights into humans?
J Biomol Struct Dyn
30 :546
Matos KS, da Cunha EFF, da Silva Goncalves A, Wilter A, Kuca K, Franca TCC, Ramalho TC (2012)
J Biomol Struct Dyn
30 :546