Many applications in chemistry, biology, and energy storage/conversion research rely on
molecular simulations to provide fundamental insight into structural and transport properties …

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) …

Accurate force fields are critical for meaningful simulation studies of highly concentrated
electrolytes. The ion models that are widely used in biomolecular simulations do not …

This article reports on the calibration and validation of a new GROMOS-compatible
parameter set 2016H66 for small organic molecules in the condensed phase. The …

We discuss two methods for calculating Kirkwood–Buff integrals (KBIs) of aqueous cosolvent
solutions from molecular simulations. The first method is based on computing running …

A classical nonpolarizable force field is presented for the simulation of aqueous alkali halide
solutions (MX), where M= Li+, Na+, K+, Rb+, and Cs+ and X= F–, Cl–, Br–, and I–, and their …

Abstract The Kirkwood-Buff (KB) theory provides a rigorous framework to predict
thermodynamic properties of isotropic liquids from the microscopic structure. Several …

Accurate description of the solvent environment is critical in computer simulations of protein
structure and dynamics. An implicit treatment of solvent aims to capture the mean influence …

The accuracy of empirical force fields is critical for meaningful molecular dynamics
simulations of concentrated ionic solutions. Current models are typically developed on the …

Carboxylic acid dimers are useful model systems for understanding the interplay of
hydrogen bonding, hydrophobic effects, and entropy in self-association and assembly …