An alternative continuum model implementation is reported. The electrostatic contribution to
the solvation Gibbs free energy utilizes the noniterative conductor-like screening model of …

Molecular dynamics simulation has been employed in the computation of the free energy of
solvation for a large number of solute molecules with different chemical functionalities in the …

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 …

The sensitivity of aqueous solvation free energies (SFEs), estimated using the GB/SA
continuum solvent model, on charge sets, protocols, and force fields, was studied. Simple …

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

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 …

The SM6, SM8, and SMD quantum mechanical aqueous continuum solvation models are
applied to predict free energies of aqueous solvation for 61 molecules in the SAMPL1 test …

Improved sampling methodologies, more accurate force fields, and access to longer
simulation time scales have led to an increased application of Relative Binding Free Energy …

Efficient and accurate methodologies to compute solvation free energies of small molecules
are relevant for many biological and industrial research areas including rational drug …

We present a fast continuum method for the calculation of solvation free energies. It is based
on a continuum electrostatics model with MMFF94 atomic charges combined with a …