We used Desmond 70 molecular dynamics engine for the simulations of the prepared systems. The energy minimized protein-ligand complexes were solvated in a cubic box with a minimum distance of 15Å from the protein or the ligand to the edges, with K + -and Cl -ions, to neutralize the system, and with total concentration of 150 mM. Water model TIP3P 71 was applied. Desmond simulations were run in NpT ensemble, with 1.01325 bar and 300K (Martyna-Tobias-Klein barostat and Nosé-Hoover chain thermostat) with the default settings of RESPA integrator timesteps with 2, 2, and 6 fs applied for bonded, near and far, respectively. The cutoff for