The MD simulations were performed using a Langevin integrator with a 2 fs timestep. The temperature was set to 310 K, and the friction coefficient was set to 1 ps -1 . A barostat was applied to maintain a pressure of 1 atm. Nonbonded interactions were calculated using a 10 Å cutoff, and long-range electrostatics were treated with the Particle Mesh Ewald method.