Classical density functional theory (CDFT) provides a rigorous theoretical framework for the
statistical mechanics based analysis of many-body systems. This approach has proven to be …

Most chemical engineering processes involve complex multiphase fluid systems, and their
evolution depends on the mechanism by which the inhomogeneous subsystems exchange …

Abstract Knowledge of hydration and the role of solvent in protein–ligand (PL) binding is
essential for rational drug design. In this direction, a complete description of PL binding …

The 3D-RISM-SCF solvent-model implementation of Gusarov et al.[J. Phys. Chem. A 2006,
110, 6083− 6090] in the Amsterdam density functional program has been improved and …

We report on the results of testing the reference interaction site model (RISM) for the
estimation of the hydration free energy of druglike molecules. The optimum model was …

An analytical approach to compute the excess entropy of solvation at constant pressure in
three-dimensional reference interaction site model (3D-RISM) calculations is presented. It …

Much work has been done to accelerate the prediction of structure and thermodynamics,
particularly of the chemical potential of condensed phases by means of molecular …

In this work, we present a new method for predicting complex physical-chemical properties
of organic molecules. The approach utilizes 3D convolutional neural network (ActivNet4) …

Studies on collagen and collagen-like peptides suggest that triple-helical stability can vary
along the amino acid chain. In this regard, it has been shown that lysine residues in the Y …

The development of accurate statistical mechanics models of molecular liquid systems is a
problem of great practical and fundamental importance. Site-density functional theory …