ff99SB-ILDN and ff14SB, and two small molecule force fields for the ligands, i.e., Sage and GAFF2.1. With GAFF2.1, we use AM1-BCC partial changes, and the AMBER parameters were applied to the protein and ligand using the AmberTools 67 program suite. ParmEd version 3.4.3 () was used to combine the ligand parameterized with Sage and the protein with the AMBER force field. In all simulations, the temperature was maintained at a constant value of 298.15 K with the Langevin thermostat and a 2 fs integration time step.