We present a fast continuum method for the calculation of solvation free energies. It is based
on a continuum electrostatics model with MMFF94 atomic charges combined with a …

The solvation thermodynamics of a set of small organic molecules is studied using a simple
continuum model. Transfer from vapor or cyclohexane to water is decomposed into three …

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 …

A continuum solvation model has been developed for octanol on the basis of the
generalized Born/surface area (GB/SA) formalism. This model was parameterized to fit …

We present a new model for predicting aqueous free energies of solvation based entirely on
geometry-dependent atomic surface tensions. The model is especially suited for rapid …

A liquid is composed of an ensemble of molecules that populate a large number of different
states, so calculation of the solvation energy of a molecule in solution requires a method for …

The accompanying set of papers arose from a recent blind challenge to computational
solvation energies. The challenge was based on a set of 63 drug-like molecules for which …

Building on the SVPE (surface and volume polarization for electrostatics) model for
electrostatic contributions to the free energy of solvation with explicit consideration of both …

We propose an efficient and accurate non‐iterative method, dubbed uESE, for calculating
solvation free energies. Apart from a COSMO‐like electrostatic term, the model takes into …

The free energy of solvation can play an important or even dominant role in the accurate
prediction of binding affinities and various other molecular-scale interaction phenomena …