Extended Data Fig. 7: In silico ligand docking.
From: Molecular basis of polyspecific drug and xenobiotic recognition by OCT1 and OCT2
In-silico docking and short-time scale (50 ns) MD simulations for serotonin, epinephrine, metformin, dopamine, mescaline, norfentanyl, methylnaltrexone, morphine, imipramine and MPP+, respectively. For each ligand, Top MMPBSA scored poses are shown in the large panels, with other candidate poses (under 3 Å ligand r.m.s.d. at the conclusion of the simulation) shown below. Self-docking runs of DPH and VPM shown at top left for validation. PDBs corresponding to all poses shown here are available as Source Data.
