Grid Inhomogeneous Solvation Theory (GIST) maps out solvation thermodynamic properties on a fine meshed grid and provides a statistical mechanical formalism for thermodynamic end-state calculations. H
The concept of dielectric continuum models has turned out to be very fruitful for the qualitative description of solvation effects in quantum chemical calculations, although from a theoretical perspec
The calculation of Gibbs free energy of solvation ΔG is commonly applied to predict the solubility of solutes in different solvents. The transition path between the thermodynamic end states of full an
Solvation free energies can now be calculated precisely from molecular simulations, providing a valuable test of the energy functions underlying these simulations. Here we briefly review “alchemical”
Fast and accurate calculation of small molecular solvation energy is essential in computer-aided drug discovery. In this study, we calculated a large amount of solvation energy dataset (~1.7 million c
