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[Preprint]. 2023 Mar 16:2023.03.15.532610. [Version 1] doi: 10.1101/2023.03.15.532610

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Extended Data Figure 7 | — In-silico docking and short-time scale (50ns) 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.