Force fields (FFs) for molecular simulation have been under development for more than half
a century. As with any predictive model, rigorous testing and comparisons of models …

Molecular-dynamics simulations are increasingly used to study dynamic properties of
biological systems. With this development, the ability of force fields to successfully predict …

Direct optimization against experimental condensed-phase properties concerning small
organic molecules still represents the most reliable way to calibrate the empirical …

Hypothesis The structural details, viscosity trends and dynamic phenomena in t-
butanol/water solutions are closely related on the molecular scales across the entire …

We recently introduced the CombiFF scheme [Oliveira et al., J. Chem. Theory Comput. 2020,
16, 7525], an approach for the automated refinement of force-field parameters against …

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 excess enthalpy h E and excess volume v E of the binary systems {methanol, ethanol, 1-
propanol, 2-propanol, and tert-butanol+ water} over the whole composition range at 298.15 …

We report a water model, Bind3P (Version 0.1), which was obtained by using sensitivity
analysis to readjust the Lennard-Jones parameters of the TIP3P model against experimental …

The scale of the parameter optimisation problem in traditional molecular mechanics force
field construction means that design of a new force field is a long process, and sub-optimal …

The extraction of polar molecules from aqueous solution is a challenging task in organic
synthesis. 1-Butanol has been used sporadically as an eluent for polar molecules, but it is …