In each NPT simulation, the Langevin dynamics as a thermostat with a collision frequency of 2 ps -1 and the Monte Carlo barostat with a pressure relaxation time of 2 ps were applied for temperature and pressure control, respectively. When SHAKE was applied, the bonds to hydrogen atoms were restricted with a tolerance of 10 -5 Å. A cut-off radius of 9 Å was used for all short-ranged non-bonded interactions. For long-range electrostatic interactions, the particle mesh Ewald (PME) algorithm was used. All simulations employed periodic boundary conditions. AMBER 24 packages were utilized to run the simulations.