Molecular simulation allows researchers unique insight into the structures and interactions
at play in fluids. Since publication of the first edition of Molecular Simulation of Fluids, novel …

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) …

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 …

In this work, we provide a detailed theoretical analysis, supported by numerical tests, of the
reliability of the adaptive-resolution-simulation (AdResS) technique in sampling the grand …

Typical experimental setups for molecular systems must deal with a certain coupling to the
external environment, that is, the system is open and exchanges mass, momentum, and …

2, 2, 2-trifluoroethanol (TFE) is a commonly used cosolvent in experimental studies of
peptides and proteins. Although concentration-dependent TFE effects have been well …

Molecular association has been investigated as a function of solution composition for
sodium chloride (NaCl), guanidinium chloride (GdmCl), ammonium sulfate ((NH4) 2SO4) …

We present a new and computationally efficient methodology using osmotic ensemble
Monte Carlo (OEMC) simulation to calculate chemical potential–concentration curves and …

A major difficulty often encountered when the effects of cosolvents on the structure of
biomolecules is studied by computer simulation is an inability to relate the simulation results …

Many studies of peptides and proteins involve the use of 2, 2, 2-trifluoroethanol TFE as a
cosolvent. 1, 2 Mixtures of TFE and water are known to promote the formation of secondary …