… 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 …

… The performance and reliability of the developed models are validated … models developed
in the present study improve the accuracy of widely accepted continuum solvation models by …

… solvation data is widely used to validate force fields, it is not without its challenges. Although
free enthalpies of solvation … data can be mitigated is by validating against as broad a set of …

… In this work, we describe the extension of our solvation model … We further validate the model
by comparison with existing … However, in our validation calculations and applications, we …

… In our water layer covered slab models, the solvation corrections ( Δ E s o l v ) were
already included in the Δ E from DFT calculations. Zero-point corrections ( Δ E Z P E ) were …

… water in the solvation shells of mobile ions. We validate our theory through a series of …
Our study suggests a critical role of solvation in the chemoelectromechanics of natural and …

… We first quantitatively validate our 3DRISM-IDC theory combined with the PSE3 closure on …
-IDC theory significantly outperforms the 3DRISM theory in accurately predicting the solvation …

… In addition, the performances of two solvation models (the SMD and SMD-GIL models) were
… 2 ] with the SMD solvation model and SMD-GIL solvation model was performed for each …

… 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 …

… observations, thus validating the model. The validated model demonstrates a novel approach
… While developing a model, if we use 5-fold cross-validation, 1 out of 5 datapoints is left out …