The GROMACS-4.5.6 program and the AMBER03 force field were used to do the MD simulations . To replicate a physiological ion concentration of 0.154 M, the simulations were carried out in a cubic box filled with TIP3P water molecules. The system was neutralized by substituting specific water molecules with potassium and chloride ions. For 200 ns, the MD simulations were run. The water molecules' bond lengths and angles were constrained using the SETTLE technique, while the remaining bond lengths were constrained using the LINCS algorithm. NPT ensembles with constant values of N, P, and T were used to run the simulations.