The present review is concerned with continuum and other implicit models of solvation
effects. We will concentrate on the elements required to make such models successful and …

This paper reviews several p K a calculation strategies that are commonly used in aqueous
acidity predictions. Among those investigated were the direct or absolute method, the proton …

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 …

Continuum mean-field models that have been carefully designed to address the various
electrostatic and nonelectrostatic interactions that develop between a molecule and a …

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 …

The quantum mechanical SMD continuum universal solvation model can be applied to
predict the free energy of solvation of any solute in any solvent following specification of …

A new charge model, called Charge Model 4 (CM4), and a new continuum solvent model,
called Solvation Model 6 (SM6), are presented. Using a database of aqueous solvation free …

This article reports on the calibration and validation of a new GROMOS-compatible
parameter set 2016H66 for small organic molecules in the condensed phase. The …

In molecular simulations with fixed-charge force fields, the choice of partial atomic charges
influences numerous computed physical properties, including binding free energies. Many …

The geometries and binding energies of a recent buckyball tweezers (C60H28) and its
supramolecular complexes are investigated using recently developed density functionals …