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

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