Hydrogen-bond donors are seen to cause more problems for drug designers than hydrogen-
bond acceptors. Most of the polarity in drug-like compounds comes from hydrogen-bond …

Proteins interact with numerous water molecules to perform their physiological functions in
biological organisms. Most water molecules act as solvent media; hence, their roles may be …

The ocular surface, which forms the interface between the eye and the external environment,
includes the cornea, corneoscleral limbus, the conjunctiva and the accessory glands that …

Introduction The size and complexity of virtual screening libraries in drug discovery have
skyrocketed in recent years, reaching up to multiple billions of accessible compounds …

Solvation and hydrophobicity play a key role in a variety of biological mechanisms. In
substrate binding, but also in structure-based drug design, the thermodynamic properties of …

Water is essential for the structure, dynamics, energetics, and thus the function of
biomolecules. It is a formidable challenge to elicit, in microscopic detail, the role of the …

The capability of molecular density functional theory in its lowest, second-order
approximation, equivalent to the hypernetted chain approximation in integral equations, to …

The total free energy of a hydrated biomolecule and its corresponding decomposition of
energy and entropy provides detailed information about regions of thermodynamic stability …

Computer simulations have been fundamental in understanding the fine details of
hydrophobic solvation and hydrophobic interactions. Alternative approaches based on liquid …

The statistical mechanics-based 3-dimensional reference interaction site model with the
Kovalenko-Hirata closure (3D-RISM-KH) molecular solvation theory has proven to be an …