In summary: The effectiveness of various water models on three different enzyme systems has been evaluated using computational methods while taking into account various characteristics. We have calculated several properties with the classical MD simulation tool and all the outcomes has been summarized in the table given below. As can be seen that the use of different water models creates no difference (N.D) on the RMSD and RMSF parameters of the enzymes whereas significant differences was observed for other properties mentioned in the Table . In summary, for the peroxygenases CYP450OleT and CYP450BSβ OPC water models performs well whereas for the CYP450BM3 better results were observed for the TIP3P water model. Effect of the different water models on the reactivity is describes in section 3.3 and Table .