After concatenating SuMD trajectories, they were subjected to geometric distinction using DBSCAN. This process helped in identifying clusters of similar conformations in the combined trajectory data. DBSCAN is a densitybased clustering algorithm that allows the most populated ligand-protein states to be identified and distinguished from the background noise. Each cluster (protein-ligand binding mode) is composed of a collection of MD snapshots "MD frame". Binding poses are then evaluated using the QM-FMO approach to estimate the proteinligand complex binding interaction energy.