Performance of 3D-RISM-KH in Predicting Hydration Free Energy: Effect of Solute Parameters

The three-dimensional
reference interaction site model molecular
solvation theory with the Kovalenko–Hirata closure relation
has been shown to produce excellent solvation characteristics for
a large class of (bio)­chemical systems in solution. Correct calculation
of hydration free energy is central to successful application of any
solvation model. In order to find out the best possible force-field
parameters to be used for hydration free energy calculation with the
aforementioned theory, we have developed an extended database containing
a large number of experimental solvation free energies available in
the current literature and used a plethora of theoretical models for
assessment. The general Amber force field was found to perform satisfactorily,
whereas special care should be taken in solute charge assignment with
the universal force field.