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 …

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

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 …

Solvation analysis is one of the most important tasks in chemical and biological modeling.
Implicit solvent models are some of the most popular approaches. However, commonly used …

Implicit solvent models are important tools for calculating solvation free energies for
chemical and biophysical studies since they require fewer computational resources but can …

Differential geometry (DG) based solvation models are a new class of variational implicit
solvent approaches that are able to avoid unphysical solvent-solute boundary definitions …

This paper presents a differential geometry based model for the analysis and computation of
the equilibrium property of solvation. Differential geometry theory of surfaces is utilized to …

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 …

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

We have systematically analyzed a new nonpolar solvent model that separates nonpolar
solvation free energy into repulsive and attractive components. Our analysis shows that …