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