In this work we applied a theoretical methodology developed in a former work, using the Molegro® and Spartan® softwares, to evaluate the association and kinetic reactivation constants of oximes, facing in vitro data previously reported in the literature. As reported before, results showed a good agreement between the theoretical binding free energies of the oximes and experimental data, corroborating the methodology as suitable for the prediction of kinetic and thermodynamic parameters that might be helpful for the design and selection of new and more effective oximes.
acetylcholinesterase; QM/MM; chemical mechanism of reactivation; neurotoxic agents
