Lower MM-GBSA scores for the crystal pose indicate that MM-GBSA was successful in discriminating between the poses, particularly for the cases with RMSD close to or higher than 2 Å for our predicted pose. For six out of twenty ligands, MM-GBSA scores ranked our predicted pose better or almost similar to the crystal pose even when the RMSD value of our predicted pose is high or increases after MD or both indicating that the pose is unstable. Thus, MM-GBSA