How are water's material properties encoded within the structure of the water molecule? This
is pertinent to understanding Earth's living systems, its materials, its geochemistry and …

▪ Abstract Water plays a central role in the structures and properties of biomolecules—
proteins, nucleic acids, and membranes—and in their interactions with ligands and drugs …

▪ Abstract This paper reviews the molecular theory of hydrophobic effects relevant to
biomolecular structure and assembly in aqueous solution. Recent progress has resulted in …

Structural properties of liquid water at ambient temperature were studied using Car-
Parrinello [Phys. Rev. Lett. 55, 2471 (1985)] ab initio molecular dynamics (CPAIMD) …

Whereas heat capacity changes (ΔCPs) associated with folding transitions are
commonplace in the literature of protein folding, they have long been considered a minor …

Since the formulation of the so-called high temperature series expansion (HTSE) by
Zwanzig, 1 thermodynamic perturbation theories developed along this line have been one of …

Understanding solute–solvent interactions in aqueous solutions is important for biology and
chemistry. Several review papers have been published on this subject. 1–5 Theoretical …

We develop an integral equation theory that applies to strongly associating orientation-
dependent liquids, such as water. In an earlier treatment, we developed a Wertheim integral …

The density, diffusion, and structural anomalies of the simple two-dimensional model of
water were determined by Monte Carlo simulations. The rose model was used which is a …

We developed an analytical theory for studying of rotational degrees of freedom of a simple
model of liquid water. Wertheim's integral equation theory (IET) for associative liquids was …