The supplementary movies, pdb-coordinates for the presented snapshots of the simulations, pdb-coordinates of the docking pose and full-length raw trajectories related to the publication: Bioisosteric Replacement of Arylamide-linked Spine Residues by N-Acylhydrazones and Selenophenes as Design Strategy to Novel Dibenzosuberone Derivatives as Type I½ p38a MAP Kinase Inhibitors Contents: Movies of MD simulations of compound 4a and 4b (.mpg files), where each replica (I-III) is a 3.6 µs simulation. 4a_I.mpg; 4a_II.mpg; 4a_III.mpg; 4b_I.mpg; 4b_II.mpg; 4b_III.mpg PDB coordinates (.pdb -files) for the observed conformations of each replica simulation at 1000 ns, 2000 ns and 3000 ns. 4a_I_1000ns.pdb; 4a_I_2000ns.pdb; 4a_I_3000ns.pdb; 4a_II_1000ns.pdb; 4a_II_2000ns.pdb; 4a_II_3000ns.pdb; 4a_III_1000ns.pdb; 4a_III_2000ns.pdb; 4a_III_3000ns.pdb; 4b_I_1000ns.pdb; 4b_I_2000ns.pdb; 4b_I_3000ns.pdb; 4b_II_1000ns.pdb; 4b_II_2000ns.pdb; 4b_II_3000ns.pdb; 4b_III_1000ns.pdb; 4b_III_2000ns.pdb; 4b_III_3000ns.pd PDB coordinates (.pdb -file) for the highest scoring Induced Fit Docking (IFD) pose of compound 4d. 4d_IFD_pose.pdb Full-length raw-trajectories (-out.cms and desmond trajectory files) of the conducted MD simulations. 4a_I_trj.zip; 4a_II_trj.zip; 4a_III_trj.zip; 4b_I_trj.zip; 4b_II_trj.zip; 4b_III_trj.zip