Comparison before and after MD (PDZ2).

<p>(A) Structural superimposition of docked complex of one of the ligands (PyrenbutylETAV) before and after MD simulation on 2^nd PDZ domain of PSD-95 protein (PDBID: 1QLC) where the ligand is moving out of the binding pocket of 1QLC during the course of simulation. (B) Structural superimposition of docked complex of one of the ligands (3,4-dichlorophenylethylETDV) before and after MD simulation on 2^nd PDZ domain of PSD-95 protein (PDBID: 1QLC) where the ligand is repositioning itself in the binding pocket of 1QLC during the course of simulation.