RMSD and RMSF: RMSD is commonly used by computational chemists to validate the convergence and the stability of the simulated complex while RMSF is widely used to study the thermal fluctuations of atoms/residues during the simulations. To study whether the different water models have any effect on the convergence and the stability of the simulated complex, we, therefore, analyzed the RMSD and RMSF of all three water models for CYP450BM3, CYP450BSβ, and CYP450OleT. A comparison of these RMSDs and RMSFs is shown in Figure . As can be seen from Figure , the three water models for all three CYP450s have similar convergence and they show very small overall deviations. However, all three enzymes show marginally fewer RMSD deviations with OPC/E water model relative to TIP3P and OPC models. The RMSF of all three water models for three CYP450 enzymes is shown in Figure . Similar to RMSDs, we can see that all three models qualitatively show similar thermal fluctuations, however, the residue-wise thermal fluctuations are slightly higher in the TIP3P model relative to OPC and SPC/E.