Atm) in all the simulations. Long-range electrostatic interactions have been treated using the Particle-Mesh-Ewald (PME) and a cutoff of 1.0 nm. Van der Waals interactions were truncated at 1.0 nm. The LINCS algorithm has been used to constrain all the bonds involving hydrogens. The leap-frog integrator was used to propagate dynamics with a timestep of 2 fs.