Free-energy calculations in the framework of classical molecular dynamics simulations are
nowadays used in a wide range of research areas including solvation thermodynamics …

The integral equation theory (IET) of molecular liquids has been an active area of academic
research in theoretical and computational physical chemistry for over 40 years because it …

This work provides a curated database of experimental and calculated hydration free
energies for small neutral molecules in water, along with molecular structures, input files …

The chemical composition of small organic molecules is often very similar to amino acid side
chains or the bases in nucleic acids, and hence there is no a priori reason why a molecular …

Accurate prediction of binding affinities has been a central goal of computational chemistry
for decades, yet remains elusive. Despite good progress, the required accuracy for use in a …

Traditional approaches to specifying a molecular mechanics force field encode all the
information needed to assign force field parameters to a given molecule into a discrete set of …

Solvation free energies can now be calculated precisely from molecular simulations,
providing a valuable test of the energy functions underlying these simulations. Here we …

Parametrization of small organic molecules for classical molecular dynamics simulations is
not trivial. The vastness of the chemical space makes approaches using building blocks …

Computational techniques see widespread use in pharmaceutical drug discovery, but
typically prove unreliable in predicting trends in protein-ligand binding. Alchemical free …

Here, we give an overview of the small molecule hydration portion of the SAMPL4
challenge, which focused on predicting hydration free energies for a series of 47 small …