and the conformational changes responsible for its functions have already been explained with MD simulation using the TIP3P water model. Therefore, we compared the key conformational features e.g., the orientation of Phe87 and substrate dynamics using different water models. It is well established that the Phe87 flips from parallel to perpendicular plane relative to the heme plane, therefore we compared the propensity of the rotation of Phe87 in different water models.