The SuMD technique has delivered encouraging results in sampling different binding modes of protein-ligand complexes. It allows the exploration of the ligand-receptor binding event over a nanosecond timescale, while at the same time considering the flexibility of the protein and ligands in a dynamic solvated environment. The ligand of interest is placed at a distance of at least 30 Å away from the protein catalytic cleft to avoid premature intramolecular interactions. Then, a collection of short classical MD simulations is carried out and concatenated together while monitoring the distance between the centre of mass of the ligand and the centre of mass of residues composing the binding site of the receptor (ΔdL-R) over a fixed time window (Δt, e.g., 600 ps). All calculations were performed on a hybrid CPU/GPU cluster. SuMD simulations were carried out with the ACEMD engine, 26 on a GPU cluster equipped with 16 GPUs (2 NVIDIA GTX 1080 per node on 8 GPUs). Before running SuMD simulations, the following preliminary phases were carried out: (i) system preparation, (ii) ligand parametrization, and (iii) solvated system setup and equilibration.