In its current implementation MD/NCMC needs human input about which rotatable bond(s) present in the ligand ought to be explored via this approach. Future work may automate this identifying the rotatable bonds of the ligand and then systematically exploring the binding modes that can arise because of their multiple orientations. For ligands with multiple rotatable bonds, binding modes might differ by multiple torsion angles. For such cases, we could propose torsional moves of multiple bonds in a single move. We expect that randomly proposing moves for such cases is not an efficient option because the number of possible moves will grow exponentially with increase in the degrees of freedom of the torsional space. To increase acceptance rates, we could draw on exploratory initial simulations of the ligand in implicit or explicit solvent to identify potentially favorable conformations and then propose moves in the binding site randomly based on the explored torsional space.