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Pharmacokinetic and pharmacodynamic study of amodiaquine and its two metabolites after a single oral dose in human volunteers

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Methods Transbilayer solute diffusion simulations Unbiased atomic detail MD simulations were performed using GROningen MAchine for Chemical Simulations (GROMACS) (www.gromacs.org) 17 , in combination with the Chemistry at HARvard Macromolecular Mechanics (CHARMM) 18 general force field (CGenFF) 19 for molecular solutes and the transferable intermolecular potential with 3 points (TIP3P) water model as solvent 20 , Lipids parameters were taken from the CHARMM36 all-atom force field 21