The MD simulation files were prepared through Charmm GUI and subsequently, the simulations were run for 1000 ns using NAMD (version 2.14) . For each Tat-p53 model structure three replica simulations were carried out. Electrostatic interactions were calculated using the particle-mesh Ewald method with a grid spacing of 1 Å . Simulations were performed with a time step of 2 fs, with all interactions calculated at every time step. The temperature and pressure were kept at 303.15K and 1 atm, respectively. Atomic coordinates were recorded at every 20 ps.