MITOTANE TRAJECTORIES

This dataset contains two molecular dynamics (MD) trajectories, each 1 microsecond in length, representing the interaction of the anticancer drug mitotane (o,p’-DDD) enantiomers with the human ABC transporter ABCG2. The simulations were performed using the Desmond engine (Schrödinger Suite) under physiological conditions, starting from an outward-open ABCG2 model embedded in a POPC lipid bilayer. 1us_16_dry_trj.zip1 μs trajectory of the R-mitotane–ABCG2 complex (dry, processed trajectory). 1us_15_prod-out.zip1 μs trajectory of the S-mitotane–ABCG2 complex (production output). mitotane_pgp.zip 1 μs trajectory of the R-mitotane–P-gp complex (production output). 1us_mitotane2_trj.zip 1 μs trajectory of the S-mitotane–P-gp complex (production output).