All simulations were carried out using the Gromacs software package. The simulated systems were categorized into three types: gas phase systems, pure solvent was initially performed using the steepest descent algorithm, followed by an NPT equilibrium for a period of 1 ns. Finally, sampling NPT simulations of 5 ns were conducted. The temperature of the heat bath was set to 298.15K by utilizing the canonical velocity-rescaling thermostat with a coupling constant of 0.5 ps. And the reference pressure was set to 1 bar by using the Parrinello-Rahman barostat with a coupling constant of 5.0ps. Throughout the entire MD simulations, an integration timestep of 1 fs was employed. The bonds involving hydrogen atoms were constrained using the LINCS algorithm. The Lennard-Jones cut-off was set to 1.2 nm with longrange dispersion corrections applied on energy and pressure. The coulomb interactions were treated with the Particle Mesh Ewald 38 using an interpolation order of 4 and a grid of 0.12 nm resolution.