Moving to the exploration of conformational flexibility, automated conformational searches are commonly employed to identify the most relevant solute configurations , particularly when interactions are described at QM level. The PES around these minima is typically approximated using harmonic models, with specific adaptations available to account for non-harmonic regions, such as torsional degrees of freedom. Solvent effects are generally included through implicit solvation models, and aggregate populations are ultimately derived by constructing partition functions that incorporate a quantum mechanical treatment of vibrations.