PGP and Alzheimer disease: To generate a plausible starting point for TMD simulations, three variants of AD-associated Aβ (Aβ40: PDB IDs 2LFM, 2M4J; Aβ42: PDB ID 1IYT) were docked to human P-gp in a putative starting conformation with the drug binding domains (DBDs) open to the cytoplasm [31, 35, 37–40] (Figs 1 and S1).