… solvent model depends not only on the theoretical backbone but also on the diversity of the
benchmark sets used for validation. The three-dimensional reference interaction site model (…

… solvation models, such as molecular dynamics coupled with non-polarizable and polarizable
force fields, as well as Car–Parrinello molecular dynamics, to model … results, validating our …

… data set for the sake of comparison with existing models in the literature, given the limited
size of FreeSolv and the use of a random train/validation/test splitting scheme, we believe that …

… We have reviewed the overall physical foundations and specific implementations of one of
the most widely used fast implicit solvation models—the GB approximation. Implementations …

… solvation free energies are nowadays commonly included as target properties in the validation
… fashion, by considering available solvation free energies involving an arbitrary collection …

… First they used DFT calculations with implicit solvation and then validated their results with
BOMD simulations with an explicit aqueous environment. These simulations demonstrated …

… computed using the periodic electrostatic embedded cluster method (PEECM) in TURBOMOLE
under the fixed-charge approximation (fixed-charge approximation has been validated …

… HMI structures in order to delineate the performance of implicit and RISM-based solvation
models to account for the solvation effect on EPR parameters in comparison with explicitly …

… the use of CM5 charges with the SM12 model for the calculation of solvation free energies. …
generality of our findings may need to be validated against a more diverse set of molecules. …

… Extensive and accurate simulations, including all possible combinations of organic molecule,
solvent, and solvent model, are allowed to assess the accuracy with regard to solvation …