With the advent of efficient electronic structure methods, effective continuum solvation
methods have emerged as a way to, at least partially, include solvent effects into simulations …

Prediction of solvation free energies is an important subject in fundamental natural science
but also important to the pharmaceutical and food industry. A popular modeling approach is …

We have developed a fast procedure to predict solvation free energies for both organic and
biological molecules. This solvation model is based on weighted solvent accessible surface …

The aqueous solvation free energies and the average solute-solvent interaction energies of
a diverse set of organic molecules were calculated by the XRISM (extended reference …

Solvation free energy is an important molecular characteristic useful in drug discovery
because it represents the desolvation cost of a ligand binding to a receptor. Most of the …

The ability of the GROMOS96 force field to reproduce partition constants between water and
two less polar solvents (cyclohexane and chloroform) for analogs of 18 of the 20 naturally …

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 …

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 …

Fast and accurate calculation of solvation free energies is central to many applications, such
as rational drug design. In this study, we present a grid-based molecular surface …

The absolute solvation energies (free energy and enthalpy) of the proton in solution is of
great importance for biological and chemical processes in that solution. The absolute …