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
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
The prediction of solvation free energies is essential for a variety of applications. Solvation free energies of neutral systems can be predicted quite accurately. The accuracy of predictions for solv
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”
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