Molecular dynamics/free energy perturbation (MD/FEP) calculations have resulted in free energies of hydration and time-average coordination numbers for Fe3+ and Fe2+ that are in excellent agreement with previously determined experimental values.
J. J. Urban and J. R. Damewood, J. Chem. Soc., Chem. Commun., 1990, 1636 DOI: 10.1039/C39900001636
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