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 …

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

We present improved algorithms for the SMx (x= 1, 1a, 2, 3) solvation models presented
previously [see the overview in CJ Cramer and DG Truhlar, J. Comp.‐Aided Mol. Design, 6 …

There is currently substantial interest in theoretically treating effects of solvation on the
properties of molecules, and several excellent reviews have recently appeared. 1–4 Among …

A mean-field approach to the electrostatics for solutes in electrolyte solution is revisited and
rigorously justified. In this approach, an electrostatic free energy functional is constructed …

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 …

A new universal continuum solvation model (where “universal” denotes applicable to all
solvents), called SM8, is presented. It is an implicit solvation model, also called a continuum …

An approximate method, recently proposed to include in continuum solvation models the
effects of electronic charge lying outside the solute cavity, has been adapted and …

Continuum solvation models have proven to yield very valuable information about solvation
effects, if cavities close to the van der Waals surface of the solutes are used for the …