Model for Aqueous Solvation Based on Class IV Atomic Charges and First Solvation Shell Effects

@inproceedings{Chambers1996ModelFA,
  title={Model for Aqueous Solvation Based on Class IV Atomic Charges and First Solvation Shell Effects},
  author={C. Chambers and Gregory D. Hawkins and Christopher J. Cramer and Donald G. Truhlar},
  year={1996}
}
We present a new set of geometry-based functional forms for parametrizing effective Coulomb radii and atomic surface tensions of organic solutes in water. In particular, the radii and surface tensions depend in some cases on distances to nearby atoms. Combining the surface tensions with electrostatic effects included in a Fock operator by the generalized Born model enables one to calculate free energies of solvation, and experimental free energies of solvation are used to parametrize the theory… CONTINUE READING
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