title: Incorporating the excluded solvent volume and surface charges for computing solvation free energy.
abstract: Gauss's law or Poisson's equation is conventionally used to calculate solvation free energy. However, the near-solute dielectric polarization from Gauss's law or Poisson's equation differs from that obtained from molecular dynamics (MD) simulations. To mimic the near-solute dielectric polarization from MD simulations, the first-shell water was treated as two layers of surface charges, the densities of which are proportional to the electric field at the solvent molecule that is modeled as a hard sphere. The intermediate water was treated as a bulk solvent. An equation describing the solvation free energy of ions using this solvent scheme was derived using the TIP3P water model.
authors.affiliation: Department of Biomedical Engineering, I-SHOU University, Kaohsiung, 840, Taiwan, R.O.C.
authors.forename: Pei-Kun
authors.initials: PK
authors.lastname: Yang
mesh_terms: D056004:Molecular Dynamics Simulation; D012995:Solubility; D012997:Solvents / Q000737:chemistry; D013499:Surface Properties; D013816:Thermodynamics; D014867:Water / Q000737:chemistry*
chemical_list: D012997:Solvents; D014867:Water
keywords: continuum solvent model; dielectric polarization; surface water