We present a comparison of the performances of three continuum solvation models, namely
the Solvation Model Density (SMD), VASPsol and Finite-Difference Poisson Boltzmann …

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 …

Continuum mean-field models that have been carefully designed to address the various
electrostatic and nonelectrostatic interactions that develop between a molecule and a …

This article explores the impact of surface area, volume, curvature, and Lennard–Jones (LJ)
potential on solvation free energy predictions. Rigidity surfaces are utilized to generate …

Molecular dynamics simulation has been employed in the computation of the free energy of
solvation for a large number of solute molecules with different chemical functionalities in the …

Building on the SVPE (surface and volume polarization for electrostatics) model for
electrostatic contributions to the free energy of solvation with explicit consideration of both …

We developed surface grid-based solvation free energy density (Surface-SFED) models for
36 commonly used polar solvents. The parametrization was performed with a large and …

This chapter presents an overview of the SM5 suite of universal solvation models for
computing free energies of solvation in water and nonaqueous solvents. After a general …

Molecular assembly processes are generally driven by thermodynamic properties in
solutions. Atomistic modeling can be very helpful in designing and understanding complex …

In this study several commonly used implicit solvent models are compared with respect to
their accuracy of estimating solvation energies of small molecules and proteins, as well as …