The reaction profiles of CYP450GcoA wildtype and its variants in complex with different substrates were studied using QM/MM calculations implemented in Chemshell3.7. The QM calculations were performed using ORCA4.2.0 and the MM part was defined using DL_POLY. The effect of the protein environment on the polarization of the QM wavefunction was described by the electronic embedding scheme. The snapshots for the QM/MM calculations were obtained from the equilibrated MD trajectory using cluster analysis.