… a carefully calibrated compatible solvation model. Another … solvation models, with an emphasis
on continuum models and … the common approaches to solvation calculations. Relatively …

… For consistency and further validation of the conjecture of eq 11, it will be interesting also to
… Furthermore, both the average solvation structure and the absolute solvation free energy are …

… theory of the hydrophobic effect 14 (whose key elements have more recently been validated
… -order generalized van der Waals (GvdW) solvation models, followed by the derivation of an …

… it is important to use models that represent the microscopic … fields have been parametrized
to model ion solvation 6 - 9 and … accurate computational models can be developed, validated, …

… The solvation-free energies of these molecules in water are also calculated to validate the
model construction and simulation protocol used in the current work. The chemical structures …

… To set the scene, we will start with basic experimental and theoretical aspects of solvation …
5, where we will focus on new solvation free energy functionals developed during the past few …

… 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 …

… of the theoretical method has been validated with simulation … a new theoretical procedure
to predict the solvation free … ) simulation and the classical density functional theory (DFT). We …

… solvation energies are reviewed, focusing on the challenge of predicting the solvation
energies of reactive low-concentration species (and transition states) needed for kinetic models. …

… , 1313’314 making them interesting test cases for the validation of any solvation model. A
detailed comparison is presented later in the section on relative free energies in heterocyclic …