… measure of the … solvation free energies. In essence, IEF-PCM/MST computations were
performed at both HF and DFT (B3LYP) levels of theory using the 6-31G(d) basis and molecular …

… associated with molecular solvation with a focus on solvation free … Measure SFE The
common experimental techniques to measure the solvation free energies of organic molecules …

… -based 3D-RISM molecular solvation theory with the Kovalenko-Hirata (… molecules. The
first two members of the alkane family, methane and ethane, was studied using the RISM theory, …

… free energies of solvation of molecular solutes. Among other … first solvation shell, and A k is
basically a continuous measure of … , with particularly good performance for nonaqueous data …

… solvation model is applied to a 17-molecule test set proposed by Nicholls et al. (J. Med. …
2008, 51, 769) to predict free energies of solvation. With the M06-2X density functional, the 6-31G…

… a curated database of solvation free energies for small molecules. Since the SV … solvation
correction useful in the context of molecular docking? It definitely is! We tested the performance …

… solvation free energies for small molecules using two popular fixed charge force fields that
are commonly used as a general force field for small molecules, … evaluated the performance of …

… calibrated towards small-molecule solvation data. Instead, it … Apparently, the improved
performance for small molecule is … is a better measure of the accuracy of the continuum solvation …

… , and SMD on the remaining 56 molecules are 2.4, 2.6, and 2.5 … the target solvation free
energies for these molecules may be … As a final error measure, we note that SM6, SM8, and SMD …

… We evaluated this term in the present paper by fitting a straight line to the experimental
vacuum to watersolvation free energies obtained from Ben-Naim and Marcus26 for a series of …