The PyConSolv workflow, as explained above, was applied to the following systems: Cu(I)calix [8]arene , a molybdenum based catalyst for olefin metathesis , hydrogenobyric acid and methylcobalamin . A suitable functional was chosen for each system, along with the appropriate solvent, as to mimic the experimental conditions. All charges were calculated using RESP. After parametrization, the system was equilibrated and a 100 ns cMD production run was performed, using the simulation input file provided by PyConSolv. The clusters were generated using k-means, with the script provided by PyConSolv, using the RMSD of all non-hydrogen atoms as the distance metric. The simulations were aligned on the "rigid" parts of the structure, as described in each case below. A total of 10 clusters was chosen for eachsystem and evaluated.