… The solute–water cross terms are iteratively improved during the AFM … predict a trend similar
to experiments with the isobutanol absolute HFE smaller by 3 kJ/mol, while both OPLS-AA …

… structural correlations, diffusion and solvation free energy; … the crystal and solution properties
predicted using these force … , there are significant and increasing fluctuations of the crystal …

… to further improve the accuracies of solvation free energy and liquid density predictions. We
… Besides the rootmean-square deviations (RMSD) and the mean absolute errors (MAE), the …

… improved the agreement between the solvation free energy … aspirin solvation free energy
values computed using the OPLS… that the absolute values of the solvation free energy we have …

… Lastly, PolCA was used to calculate solvation free energies of … not able to simultaneously
predict solvation free energies in … The latter was proposed after observing that GROMOS, OPLS…

… such promising predictive models will be applicable to enhancing the … Prediction of
absolute solvation free energies using molecular dynamics free energy perturbation and the opls …

… overall ability of these methods to accurately predict relative binding free energies. We …
(both in λ-space and orthogonal degree of freedom), compare capabilities of the next generation …

… /GAFF hydration free energies with the OPLS hydration free … corrections to improve GAFF
hydration free energies reported … methods to predict absolute hydration free energies of small …

… than the Farafonov set; it predicted one large micelle (192 SDS … , and solvation free energy
based on the atomic solvation energy … These sets significantly improved the stability of the rod …

… Absolute solvation free energies were computed by … protocol using 5-ns windowed alchemical
free energy perturbation (… Because of the large improvement in the RMSE for the GAFF …