MD trajectories related to publication: "Carbamate derivatives of 4-anilinoquinazolines based TKIs for localized delivery and prodrug design"

MD simulation raw data (EGFR simulated with selected ligands) related to publication: "Carbamate derivatives of 4-anilinoquinazolines based TKIs for localized delivery and prodrug design" Zipped archive (windows) containing Desmond simulation trajectories of EGFR with complexes or docked poses of known drugs and their prodrug derivatives. Archive includes 10 simulated systems, of which each contains raw data of 3 replicas [750 ns each] merged to single gromacs format xtc trajectory accompanied with topology cms-file. Solvent other than closest 200 around binding site have been removed. The procedure was aplied in order to reduced the size of the archive. However, the ions of the solvent buffer remained in the trajectories, which may affect to visualization. Files will be made accessible once the manuscript has been accepted.