The MD simulations for both the systems were carried out using AMBER18's pmemd.cuda . Minimizations were carried out for a total of 10,000 cycles, with 5000 cycles using the steepest descent algorithm, and the other 5000 cycles using the conjugated gradient. This was followed by heating the system slowly to 300K using Langevin dynamics with a collision frequency of 2ps -1 . All the atoms were restrained with a force of 100 kcal/mol/Å 2 during this time. These restraints were gradually reduced. (This is elucidated in SI in Table ).