… study reports the development and validation of quantum mechanical (QM)-based hydrophobic
descriptors derived from the parametrized MST continuum solvation model to be used in …

… solvation model in Amber9 was used in this study. This implicit solvent model decomposes
the total solvation … The present study shows how force field development and validation could …

… The sparsity of data for other common solvents, however, is a serious impediment to
solventby-solvent approaches for developing and validating solvation models for most individual …

… a theory for the solvation of Gaussian dipoles in polar solvents in analogy to the Bell model.
The … in atomically-detailed solvent models, and we validate this through comparison of our …

… appearing averaged properties and functionalities computed at this level of theory than
from detailed experimental validation of the predicted atomic-scale structure of the electric DL. …

… The presence of local microsolvated clusters for water–acetonitrile mixtures is validated in …
molecular solvation theory (1D and 3D) to liquid acetonitrile as solvent. The RISM-HNC theory …

… modeling interactions within and among biological molecules. This review discusses the
solvation of … While our main focus lies on the computational aspect of the models, we provide an …

… The theory of solvation structure in an electronically … -site model theory,” is extended to
dynamics in this study through the combination with time-dependent density functional theory. …

… cations using implicit solvent models remains challenging. Often, the solvation shell of the …
small solute−solvent clusters are embedded in an implicit model. (11) The size and structural …

… Validation test of linear-response theory. (a) Comparison between the electrostatic … Validation
test of linear-response theory. (a) Comparison between the electrostatic component ( Δ A …