The parameters for the substrate Palmitoloeic and Icosanoic acids were prepared using antechamber module of Amber 20 for GAFF2 parameters. The partial atomic charges and missing parameters for both substrates were obtained from the RESP charge fitting method for the QM optimized geometry at the HF/6-31G* level of theory. The force field for the heme moiety was taken from already published parameters for the Cpd I state. Na+ ions were added into the protein surface to neutralize the total charge of the system. Finally, the resulting system was solvated in a rectangular box of TIP3P waters extending up to a minimum cutoff of 10 Å from the protein boundary.