By definition, the distinction between a gas and a liquid ceases to exist beyond the critical
point for pure fluids. Nevertheless, there remains a strong desire to attribute gas-like or liquid …

A new classical nonpolarizable force field, KBFF20, for the simulation of peptides and
proteins is presented. The force field relies heavily on the use of Kirkwood–Buff theory to …

The low solubility of drugs, which poses a serious problem in drug development, can in part
be overcome by the use of cyclodextrins (CDs) and their derivatives. Here, the key to …

The ability to extract thermodynamic properties of mixtures from molecular geometry and
interactions is one of the major advantages of atomistic simulations, but, at the same time …

Ion atmospheres play a critical role in modulating the interactions between charged
components in solutions. However, a detailed description of the nature of ion atmospheres …

Preferential solvation has become a useful tool to help characterize and understand the
properties of liquid mixtures. Here, we provide a new quantitative measure of preferential …

We propose in this paper a theoretical model for fluid state thermodynamics based on
modeling the fluctuation distributions and, hence, the corresponding moment generating …

Fluctuation Solution Theory (FST) provides an alternative view of fluid thermodynamics in
terms of pair fluctuations in the particle number and excess energy observed for an …

Recent advances in fluctuation solution theory (FST) have provided access to information
concerning triplet fluctuations and integrals, in addition to the established pair fluctuations …

The particle number, energy, and volume probability distributions in the canonical,
isothermal-isobaric, grand canonical, and isobaric-isenthalpic ensembles are investigated …