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 …

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The capability of molecular density functional theory in its lowest, second-order
approximation, equivalent to the hypernetted chain approximation in integral equations, to …

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 …

In this work we examine a multiscale procedure for predicting the solvation free energies of
small organic molecules in liquid water at ambient conditions. The experimental database …

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 …

Local ordering of water in the first hydration shell around a solute is different from isotropic
bulk water. This leads to effects that are captured by explicit solvation models and missed by …

Although charged solutes are common in many chemical systems, traditional solvation
models perform poorly in calculating solvation energies of ions. One major obstacle is the …

Here, we computed the aqueous solvation (hydration) free energies of 52 small drug-like
molecules using an all-atom force field in explicit water. This differs from previous studies in …

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 …