The Martini model, a coarse‐grained force field for molecular dynamics simulations, has
been around for nearly two decades. Originally developed for lipid‐based systems by the …

The coarse-grained Martini force field is widely used in biomolecular simulations. Here we
present the refined model, Martini 3 (http://cgmartini. nl), with an improved interaction …

Mutual diffusion coefficients of all 20 binary liquid mixtures that can be formed out of
methanol, ethanol, acetone, benzene, cyclohexane, toluene, and carbon tetrachloride …

Radial distribution functions are commonly used to represent the structures of solutions,
which represent the probability of finding another atom in the shell at a distance r from 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 …

This chapter examines the experimental situations where insoluble molecules must be
dissolved or dispersed in water without relying on the addition of surfactants. The symmetric …

The hydrolysis of 2-chloroethyl ethyl sulfide has been examined in an effort to better
understand its mechanism under more concentrated conditions. Two salts formed during …

In a continuation of our efforts to develop a united atom non-polarizable protein force field
based upon the solution theory of Kirkwood and Buff ie, the Kirkwood–Buff Force Field …

Azeotropes famously impose fundamental restrictions on distillation processes, yet their
special thermodynamic properties make them highly desirable for a diverse range of …

A convenient way to analyse solvent structure around a solute is to use solvation shells,
whereby solvent position around the solute is discretised by the size of a solvent molecule …