Theoretical estimation of solvation free energy by continuum solvation models, as a
standard approach in computational chemistry, is extensively applied by a broad range of …

Continuum solvation methods are frequently used to increase the efficiency of computational
methods to estimate free energies. In this paper, we have evaluated how well such methods …

Accurate determination of absolute solvation free energy plays a critical role in numerous
areas of biomolecular modeling and drug discovery. A quantitative representation of ligand …

Calculation of the solvation free energy of ionic molecules is the principal source of errors in
the quantum chemical evaluation of p K a values using implicit polarizable continuum …

In a recent Account, Cramer and Truhlar presented a comparison between the SM8 method
and standard versions of other continuum solvation models implemented in widely available …

We present a new continuum solvation model, called Solvation Model 5.43 R (SM5. 43R).
The model is based on the generalized Born approximation for electrostatics augmented by …

In computer simulations of solvation effects on chemical reactions, continuum modeling
techniques regain popularity as a way to efficiently circumvent an otherwise costly sampling …

Molecular-level understanding and characterization of solvation environments are often
needed across chemistry, biology, and engineering. Toward practical modeling of local …

In a recent Account, we discussed a universal approach to solvation modeling. We included
examples from various SM x models and compared the SM8 method with default versions of …

Continuum solvation models are widely used to accurately estimate solvent effects on
energy, structural and spectroscopic properties of complex molecular systems. The …