The effect of cosolvents on biomolecular equilibria has traditionally been rationalized using
simple binding models. More recently, a renewed interest in the use of Kirkwood–Buff (KB) …

Osmolytes are a class of compounds ubiquitously used by living organisms to respond to
cellular stress or to fine-tune molecular properties in the cell. These compounds are also …

A new nonpolarizable force field for mixtures of urea and water is described. The model was
parametrized to reproduce the experimental Kirkwood− Buff integrals between urea− urea …

Urea is ubiquitously used as a protein denaturant. To study the structure and energetics of
aqueous urea solutions, we have carried out molecular dynamics simulations for a wide …

A force field for the simulation of mixtures of sodium chloride and water is described. The
model is specifically designed to reproduce the experimentally determined Kirkwood–Buff …

Protein stability and solubility depend strongly on the presence of osmolytes, because of the
protein preference to be solvated by either water or osmolyte. It has traditionally been …

In aqueous solutions with high concentrations of chemical denaturants such as urea and
guanidinium chloride (GdmCl) proteins expand to populate heterogeneous conformational …

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 …

The ability to accurately reproduce the properties of different solutes in water using computer
simulation will provide an increased understanding of the thermodynamics and properties of …

A force field for the simulation of methanol and aqueous methanol mixtures is presented.
The force field was specifically designed to reproduce the experimental Kirkwood− Buff …