The pairwise descreening approximation provides a rapid computational algorithm for the
evaluation of solute shape effects on electrostatic contributions to solvation energies. In this …

We present a new continuum solvation model based on the quantum mechanical charge
density of a solute molecule interacting with a continuum description of the solvent. The …

We present an algorithm for incorporating a pairwise descreening approximation into the
calculation of the electrostatic component of the polarization free energy of solvation within …

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 …

We present a new self-consistent reaction field continuum solvation model based on the
generalized Born (GB) approximation for the bulk electrostatic contribution to the free energy …

Using a linear fit of the solvent-ordering part of the microscopic surface tension to
experimental macroscopic surface tensions, the Generalized Bom/Surface Tension solvation …

The SM6, SM8, and SMD quantum mechanical aqueous continuum solvation models are
applied to predict free energies of aqueous solvation for 61 molecules in the SAMPL1 test …

This work considers calculation of p K a for a series of related alcohols, carboxylic acids, and
ammonium ions spanning a wide range of acidities, using quantum mechanical treatment of …

We present a new continuum solvation model, called Solvation Model 5.43 R (SM5. 43R).
The model is based on the generalized Born approximation for electrostatics augmented by …

Theories of solvation free energies often involve electrostatic potentials at the position of a
solute charge. Simulation calculations that apply cutoffs and periodic boundary conditions …