… for the computational prediction of transfer free energies, ie, … charge models together with
the OPLS-AA force field. (34) … tend to be too positive, so the LRC on average improves the …

… solvation processes and is capable of strengthening various … Color shading depicts the
predicted hydration free energies … to low and high hydration free energy cases, respectively. The …

… free energy simulations have long been utilized to predict … of Free Energy Calculator,
which will be improved in the future. … for FEP calculations, using different ligand force fields …

… improved predictions compared to CHARMM36m. Finally, we estimated the probability of
finding a molecule 1 pK i better than a lead when using … RMSEc, our predictions using OPLS-AA…

… Absolute solvation free energies were computed by … protocol using 5-ns windowed alchemical
free energy perturbation (FEP) … improved the RMSE of the GAFF \(\log P_{ow}\) predictions …

… excellent performance in the solvation free energy (SFE) … used for the absolute or relative
protein-ligand binding free energy … a feasible way to greatly improve the performance of GAFF2/…

… hydration free energies with the OPLS hydration free energies (Pearson r 0.95, mean absolute
… QM derived corrections to improve GAFF hydration free energies reported in submission …

… with other contemporaneous ones like OPLS. Here, we analyze … the absolute hydration free
energy of over 600 small molecules, … The improved MAE and RMSE values (compared to our …

… 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 …

… 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 …