Mdrun module in Gromacs2020.2 was used to perform 200ns MD production simulations at 300 K, 1 bar for all complexes. Temperature and pressure were controlled by Langevin thermostat and a Nosé-Hoover Langevin barostat . Bonds involving hydrogen atoms were fixed by the SHAKE algorithm . The cutoff distance applied for van der Waals interactions was 10 Å. All simulations were performed using particle-mesh Ewald (PME) for long-range electrostatic interactions .