Next, we performed three 1 µs long three replica simulations to investigate the stability of the predicted complex structures. In some of the simulations, Tat remained stable in its initial position, whereas in some other simulations the position of Tat has changed considerably. Through MM/PBSA analysis, it is observed that the binding energies of 10 out of the 12 models fell within the range of approximately -1 kcal/mol to -15 kcal/mol. However, there are two exceptions, namely replica 1 and 2 of model_ZDOCK (refer to Table ). It should be noted that the binding energy of replica 2 is positive, indicating a thermodynamically unfavorable binding pose. Conversely, that of replica 1 is found to be -46.6 kcal/mol, suggesting this to be the most favorable one among all the considered replicas. Figure presents snapshots for the conformation of p53 and Tat at the beginning and at the end of the simulations.