Pei-Kun Yang Incorporating the excluded solvent volume and surface charges for computing solvation free energy Journal of Computational Chemistry 35
To mimic the near-solute dielectric polarization from molecular dynamics simulations, first-shell water is treated as a physical dipole in a hard sphere. The water outside the first shell is treated as a bulk solvent. An equation describing the solvation free energy of ions is derived. The values of (red +) are calculated using the Rgmax of ions with the derived equation, and compared with the values from experiments (black ○).
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