Computation of the solvation free energy for chemical and biological processes has long
been of significant interest. The key challenges to effective solvation modeling center on the …

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 …

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 …

The SM6, SM8, and SMD quantum mechanical aqueous continuum solvation models are
applied to predict free energies of aqueous solvation for 61 molecules in the SAMPL1 test …

Implicit solvent models divide solvation free energies into polar and nonpolar additive
contributions, whereas polar and nonpolar interactions are inseparable and nonadditive. We …

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 …

The optimal electrostatic scaling factor (ESF) for the calculation of solvation Gibbs free
energies with the polarizable continuum model (PCM) was determined via extensive …

An empirical continuum solvation model, solvation free energy density (SFED), has been
developed to calculate solvation free energies of a molecule in the most frequently used …

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 this work, a systematic protocol is proposed to automatically parametrize the non-polar
part of implicit solvent models with polar and non-polar components. The proposed protocol …