We present a new theoretical method for rapid calculation of the solvation free energy in
water by combining molecular simulation and the classical density functional theory (DFT) …

The classical density functional theory (DFT) is proposed as an efficient computational tool
for high-throughput prediction of the solvation free energies of small molecules in liquid …

The ab initio/classical free energy perturbation (ABC-FEP) method proposed previously by
Wood et al.[J. Chem. Phys. 110, 1329 (1999)] uses classical simulations to calculate …

Previous work describes a computational solvation model called semi-explicit assembly
(SEA). The SEA water model computes the free energies of solvation of nonpolar and polar …

Accurate prediction of hydration free energies is a key objective of any free energy method
that is applied to modeling and understanding interactions in the aqueous phase …

This paper assesses the ability of molecular density functional theory to predict efficiently
and accurately the hydration free energies of molecular solutes and the surrounding …

We report a site density functional theory (SDFT) based on the conventional atomistic
models of water and the universality ansatz of the bridge functional. The excess Helmholtz …

The solvation free energy of polar and nonpolar molecules in water is examined using the
statistical mechanical integral equation theory which was recently introduced by Beglov and …

We present a new solvation model for predicting free energies of transfer of organic solutes
from the gas phase to aqueous and organic solvents. The model is based on class II …

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 …