The computation of Kirkwood–Buff integrals (KBIs) using molecular simulations of closed
systems is challenging due to finite system-size effects. One of the problems involves the …

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 solubility of hydrophobic solutes increases dramatically with the temperature when
hydrotropes are added to water. In this paper, the mechanism of this well-known observation …

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 …

Life in the deep sea exposes enzymes to high hydrostatic pressure, which decreases their
stability. For survival, deep sea organisms tend to accumulate various osmolytes, most …

Path integral Monte Carlo and closure computations are utilized to study real space triplet
correlations in the quantum hard-sphere system. The conditions cover from the normal fluid …

The functions of many proteins are associated with interconversions among conformational
substates. However, these substates can be difficult to measure experimentally, and …

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 …

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