We recently introduced transformato, an open-source Python package for the automated
setup of large-scale calculations of relative solvation and binding free energy differences …

Computer-aided drug design (CADD) techniques can be very effective in reducing costs and
speeding up drug discovery. The determination of binding and solvation free energies is …

Explicit solvent molecular dynamics free energy perturbation simulations were performed to
predict absolute solvation free energies of 239 diverse small molecules. We use OPLS2. 0 …

The accurate prediction of protein− ligand binding free energies is a primary objective in
computer-aided drug design. The solvation free energy of a small molecule provides a …

Hydration free energies of small molecules are commonly used as benchmarks for solvation
models. However, errors in predicting hydration free energies are partially due to the force …

The accompanying set of papers arose from a recent blind challenge to computational
solvation energies. The challenge was based on a set of 63 drug-like molecules for which …

We present two new methods for estimating the entropy and enthalpy decomposition of free
energy calculations. These methods are based on temperature derivatives of the Bennett …

In this work, the solvation free energies of 20 organic molecules from the 4th Statistical
Assessment of the Modeling of Proteins and Ligands (SAMPL4) have been calculated. The …

Accurate determination of absolute solvation free energy plays a critical role in numerous
areas of biomolecular modeling and drug discovery. A quantitative representation of ligand …

The free energy of solvation can play an important or even dominant role in the accurate
prediction of binding affinities and various other molecular-scale interaction phenomena …