The Amber14SB_OL15 force field was used to described peptides and the TIP3P model was used for the water. The topology and parameters of nitrocefin were generated using the ACPYPE web server with GAFF atom types. Water All simulations were run using the GROMACS 2023.4 software . The PME method was used for calculating long-range electrostatic interactions , with a cut-off distance of 1.2 nm, was used for short-range repulsive and attractive interactions. All bonds involving hydrogen atoms were constrained with the LINCS algorithm . Temperature was kept constant -at 300K -using the velocity rescale scheme 57 coupling parameters of 1.0 ps -1 . The Parrinello-Rahman 58 0.2 algorithm was used to maintain the pressure of the system at 1 bar with a coupling constant of т = 5.0 ps.