The antitumor cationic amphipathic peptide ACB1701 binds to the Taxol binding site on tubulin as revealed by molecular modelling studies

<strong>Data sets, protocols and softwares used for the article by Manel López Martinez et al.:</strong> <strong>1- Prepare protein protocol</strong> <em>1JFF_prep.pdb</em> <strong>3- Solvation of CAP6 peptide</strong> <em>Initial_solvated_CAP6.pdb</em> <strong>4- CAP6 molecular dynamics</strong> <strong> CAP6 Molecular dynamics</strong> <strong> 1-Standard Cascade Protocol</strong> <em>1-CAP6_solvated_input.pdb</em> <em> 2-CAP6_conf_to_CPD_name_RMS.sd</em> <em> 3-CAP6_energy.csv</em> <strong>2-NAMD_dynamics</strong> <em>CAP6_final_trajectory.sd</em> <em> CAP6_conf_to_CPD_name.sd</em> <em> CAP6_energy.csv</em> <em> CAP6_restart.pdb</em> <em> CAP6_restart.vel</em> <em> CAP6_restart.xsc</em> <strong>5-Interaction Taxol-protein pharmacophore</strong> <em>Taxol_interaction_pharmacophore.chm</em> <strong>6- Filtering dynamics conformation by Taxol pharmacophore</strong> <em>CAP6_conf_filtered_by_Taxol_interaction_pharmacophore.sd</em> <strong>7- Docking filtered CAP6 conformation by restrained pharmacophore</strong> <em>1JFF_prep_receptor.pdb</em> <em> CAP6_docked_poses.sd</em> <strong>8- Docking poses Binding energy (MM-PBSA) estimation</strong> <em>CAP6_final_selected_conformation_pose.sd</em>