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Pei-Kun Yang Incorporating the excluded solvent volume and surface charges for computing solvation free energy Journal of Computational Chemistry 35

Article first published online: 15 OCT 2013 | DOI: 10.1002/jcc.23466

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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 inline image (red +) are calculated using the Rgmax of ions with the derived equation, and compared with the values from experiments (black ○).

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