Hydration-shell vibrational spectroscopy provides an experimental window into solute-
induced water structure changes that mediate aqueous folding, binding, and self-assembly …

Microsecond molecular dynamics simulations were performed to provide molecular insights
into the nucleation of CO2 hydrate. The adsorption of sufficient CO2 molecules around CO2 …

This review focuses on the striking recent progress in solving for hydrophobic interactions
between small inert molecules. We discuss several new understandings. First, the inverse …

Abstract The Kirkwood-Buff (KB) theory provides a rigorous framework to predict
thermodynamic properties of isotropic liquids from the microscopic structure. Several …

The influence of oily molecules on the structure of liquid water is a question of importance to
biology and geology and many other fields. Previous experimental, theoretical, and …

Long-standing problems associated with long-ranged electrostatic interactions have
plagued theory and simulation alike. Traditional lattice sum (Ewald-like) treatments of …

We examine quantitatively the solute-size dependences of the effective interactions between
nonpolar solutes in water and in a simple liquid. The potential w (r) of mean force and the …

The quasichemical organization of the potential distribution theorem, molecular
quasichemical theory (QCT), enables practical calculations and also provides a conceptual …

The rational design of anticancer agents that acts in specific biological targets is one of the
most effective strategies for developing chemotherapeutic agents. Aiming at obtaining new …

Coulomb interactions play a major role in determining the thermodynamics, structure, and
dynamics of condensed-phase systems, but often present significant challenges. Computer …