For the selected poses generated using POSIT (one pose), HYBRID (11 poses), and FRED (2 poses), the production run was done in an NPT ensemble for 15 ns, with the first 5 ns discarded as equilibration. Next, we evaluated the stability of the docking poses after MD and selected the most stable one. Specifically, we assessed the stability of the docking poses in the binding site by calculating the RMSD of each pose at the end of 10 ns of MD simulations with respect to the initial pose before MD (Figure ). After this step, we extended the MD simulations of WT OPH complexed to the selected binding pose and ran additional MD simulations on the different OPH mutants in complex with the selected binding pose. For these simulations, the production run in the NPT ensemble was done for 105 ns, with the first 5 ns discarded as equilibration.