The solvation free energy density (SFED) model was modified to extend its applicability and
predictability. The parametrization process was performed with a large, diverse set of …

An empirical continuum solvation model, solvation free energy density (SFED), has been
developed to calculate solvation free energies of a molecule in the most frequently used …

Solvation free energies can now be calculated precisely from molecular simulations,
providing a valuable test of the energy functions underlying these simulations. Here we …

Predicting values of the solvation free energy of ionic solutes is essential in chemical and
biological processes as this property is required to model kinetics, electrochemical …

A linear response method for estimating the free energy of solvation is presented and
validated using explicit solvent molecular dynamics, thermodynamic perturbation …

The continuum solvation models SMD and SM8 were developed using 2,346 solvation free
energy values for 318 neutral molecules in 91 solvents as reference. However, no solvation …

Gas to aqueous phase standard state (1 atm to 1 mol/L; 298.15 K) free energies of solvation
([DELTA] G^ o^~ solv~) were calculated for a range of neutral and ionic inorganic and …

The Solvation Free Energy Density (SFED) model, a solvation model proposed by No et al.
was modified to give better solvation free energies of the molecules having high polarizable …

We describe a simple and accurate method, ESE-PM7, for calculating solvation free
energies Δ G solv° in aqueous and nonaqueous solutions. The method is based on a …

Implicit solvent models are powerful tools in accounting for the aqueous environment at a
fraction of the computational expense of explicit solvent representations. Here, we compare …