Numerical integration of the equations of motion was executed using the Verlet-leapfrog algorithm with a timestep of 2 fs. A cutoff of 1.0 nm was employed for short-range electrostatic and Lennard-Jones interactions. Long-range electrostatic interactions were computed using the particle-mesh Ewald sum (PME) method , featuring a fourth-order interpolation and a grid spacing of 0.16 nm. The simulation temperature was maintained at 300 K using the modified Berendsen thermostat with a relaxation time of 0.1 ps . The Parrinello-Rahman algorithm was utilized to keep the pressure constant at 1 bar, with a relaxation time of 2 ps and an isothermal compressibility of 4.5 × 10 -5 bar .