… For hydration free energies of small molecules, GFN1-xTB(… explicitly solvated approaches,
with a mean absolute … with a mean absolute deviation of about 0.65 using GFN2-xTB(ALPB) …

… We compute the free energies of solvation for a diverse set of … absolute errors (MAE) of
hydration, cyclohexane solvation, … 6, and Supplementary methods (Comparison to Implicit solvent …

… correction from energy to free energy at absolute temperature … benchmarks comprised
of smaller molecules. Of particular … be combined with available implicit solvation models (see …

… not modeled explicitly, but it may be fitted implicitly into the … results for the calculation of
solvation free energies of ions … Nonetheless, the more important absolute deviations in this …

… molecular quasi-chemical theory (QCT)─an approach that enables calculation of the hydration
free energy of … same resolution as is possible for small molecular solutes. The theory also …

… solvation free energy can be generally divided into two main categories, namely explicit solvent
and implicit … for the same dataset and solvation free energy computations at B3LYP/6–31 …

… showed a direct comparison of absolute binding free energy calculations and MM/PBSA …
Implicit Ligand Theory (ILT) uses an MD-generated ensemble of snapshots of the protein for …

… calculate absolute protein–ligand binding free energies remains … We also reveal the
importance of always using the latest … to an implicit solvent model in absolute binding free-energy …

… Free energy calculation of small molecules or ion species in … can use an implicit solvent
model to calculate the free energy … at single-ion absolute hydration free energies since real bulk …

… T (S) is the implicit solvation free energy for the solvent S, including … The thermal populations
p i at absolute temperature T are … deprotonation sites, using a set of 171 small molecules. A …