Theoretical calculations of stability constants and pKa values of metal complexes in solution: application to pyridoxamine-copper(II) complexes and their biological implications in AGE inhibition.

@article{Casasnovas2013TheoreticalCO,
  title={Theoretical calculations of stability constants and pKa values of metal complexes in solution: application to pyridoxamine-copper(II) complexes and their biological implications in AGE inhibition.},
  author={Rodrigo Casasnovas and Joaqu{\'i}n Ortega-Castro and Josefa Donoso and Juan Frau and Francisco Mu{\~n}oz},
  journal={Physical chemistry chemical physics : PCCP},
  year={2013},
  volume={15 38},
  pages={
          16303-13
        }
}
Accurate prediction of thermodynamic constants of chemical reactions in solution is one of the current challenges in computational chemistry. We report a scheme for predicting stability constants (log β) and pKa values of metal complexes in solution by means of calculating free energies of ligand- and proton-exchange reactions using Density Functional Theory calculations in combination with a continuum solvent model. The accuracy of the predicted log β and pKa values (mean absolute deviations… 
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