Desmond 65 molecular dynamics engine was used for the simulations of the selected systems. The prepared protein structures (PDB IDs: 6OIM; 7R0M; 7O70; 7RPZ; 7RT4; 7TLE) 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 150 mM concentration. For each system two different water models, TIP3P and TIP4P, were 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 Coulombic was the default value of 9 Å.