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(A) RMSDs of 8o inside the active site of COX2 (PDB ID: 5KIR), respectively, over 100 ns long MD simulation. (B) Interaction energy (i.e., electrostatic and van der Waals interaction energies) of 8o inside the active site of COX-2 over 100 ns long MD simulation. (C) Number of H-bonds detected for 8o inside the active sites of COX2 over 100 ns long MD simulation. Cutoff distance for H-bonds was set to 3.0 Å.
