Free-energy calculations in the framework of classical molecular dynamics simulations are
nowadays used in a wide range of research areas including solvation thermodynamics …

The General AMBER Force Field (GAFF) has been broadly used by researchers all over the
world to perform in silico simulations and modelings on diverse scientific topics, especially in …

Equilibrium simulations of molecular systems allow to extract many physicochemical
properties. Given an “accurate enough” model, a “large enough” simulation system and …

The binding mode prediction is of great importance to structure-based drug design. The
discrimination of various binding poses of ligand generated by docking is a great challenge …

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 …

The tendency of organic contaminants (OCs) to partition between different phases is a key
set of properties that underlie their human and ecological health impacts and the success of …

Experimental solvation free energies are nowadays commonly included as target properties
in the validation and sometimes even in the calibration of condensed-phase force fields …

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

Quantitative prediction of physical properties of liquids is a longstanding goal of molecular
simulation. Here, we evaluate the predictive power of the Generalized Amber Force Field …

The calculation of solvation free energies Δ G solv by molecular simulations is of great
interest as they are linked to other physical properties such as relative solubility, partition …