The 3D reference interaction site model (3DRISM) provides an efficient grid-based solvation
model to compute the structural and thermodynamic properties of biomolecules in aqueous …

The 3D reference interaction site model (3DRISM) is a powerful tool to study the
thermodynamic and structural properties of liquids. However, for hydrophobic solutes, the …

In this paper we present a fast and accurate method for modeling solvation properties of
organic molecules in water with a main focus on predicting solvation (hydration) free …

The integration equation theory (IET) provides highly efficient tools for the calculation of
structural and thermodynamic properties of molecular liquids. In recent years, the 3D …

Three dimensional (3D) hydration structure is informative to clarify the functions of hydrated
waters around a protein. We develop a new approach to calculate 3D solvation structure …

The classical density functional theory (DFT) is proposed as an efficient computational tool
for high-throughput prediction of the solvation free energies of small molecules in liquid …

The three‐dimensional reference interaction site model (3D‐RISM) theory, which is one of
the most applicable integral equation theories for molecular liquids, overestimates the …

Hydration and, in particular, the coordination number of a metal ion is of paramount
importance as it defines many of its (bio) physicochemical properties. It is not only essential …

Fast and accurate calculations of the electrostatic features of highly charged biomolecules
such as DNA, RNA, and highly charged proteins are crucial and challenging tasks …

This paper assesses the ability of molecular density functional theory to predict efficiently
and accurately the hydration free energies of molecular solutes and the surrounding …