Molecular mechanics Poisson–Boltzmann surface area (MM/PBSA) and molecular
mechanics generalized Born surface area (MM/GBSA) are arguably very popular methods …

It would often be useful in computer simulations to use an implicit description of solvation
effects, instead of explicitly representing the individual solvent molecules. Continuum …

This work provides a curated database of experimental and calculated hydration free
energies for small neutral molecules in water, along with molecular structures, input files …

Quantitative prediction of physical properties of liquids is important for many applications.
Computational methods based on either explicit or implicit solvent models can be used to …

Modern simulation and modeling approaches to investigation of biomolecular structure and
function rely heavily on a variety of methods—water models—to approximate the influence …

The binding free energy calculation of protein–ligand complexes is necessary for research
into virus–host interactions and the relevant applications in drug discovery. However, many …

Accurate yet efficient computational models of solvent environment are central for most
calculations that rely on atomistic modeling, such as prediction of protein–ligand binding …

Here, our interest is in predicting solubility in general, and we focus particularly on predicting
how the solubility of particular solutes is modulated by the solvent environment. Solubility in …

Fast and accurate calculation of solvation free energies is central to many applications, such
as rational drug design. In this study, we present a grid-based molecular surface …

The need for accurate yet efficient representation of the aqueous environment in
biomolecular modeling has led to the development of a variety of generalized Born (GB) …