6533b7dafe1ef96bd126e061
RESEARCH PRODUCT
Electrostatic interaction of a solute with a continuum. Improved description of the cavity and of the surface cavity bound charge distribution.
Jacopo TomasiEstanislao SillaJuan-luis Pascual-ahuirR. Bonaccorsisubject
Surface (mathematics)Computational MathematicsVolume (thermodynamics)ChemistryCavitationContinuum (design consultancy)SolvationPhysical chemistryCharge densityGeneral ChemistryInteraction energyMolecular physicsEnergy (signal processing)description
Algorithms for a finer description of cavities in continuous media and for a more efficient selection of sampling points on the cavity surface are described. Applications to the evaluation of solute surface and volume and to the calculation of the solute-solvent electrostatic interaction energy, as well as of the cavitation energy are shown as examples.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 1987-09-01 | Journal of Computational Chemistry |