Aquation of the ruthenium-based anticancer drug NAMI-A: a density functional study.

@article{Beker2008AquationOT,
  title={Aquation of the ruthenium-based anticancer drug NAMI-A: a density functional study.},
  author={Neva Be{\vs}ker and Cecilia Coletti and Alessandro Marrone and Nazzareno Re},
  journal={The journal of physical chemistry. B},
  year={2008},
  volume={112 13},
  pages={3871-5}
}
We carried out density functional theory (DFT) calculations to investigate the thermodynamics and the kinetics of the double aquation reaction of the anticancer drug NAMI-A. Three explicit water molecules were included in the calculations to improve the PB solvation energies. Our calculations show that the chloride substitution reactions on the considered… CONTINUE READING