Probing Charge-Controlled Inter-Domain Flexibility: Integrating Experimental and Coarse-Grained Approaches

experimental results: data analyses write_xml_dual_basin.py, write_diff_bonds_angles.py and get_diff_bonds_angles.py: modify the top file and the xml file for dual_basin format. analyses.py: all kinds of analyses we did 3RB7_chainA_1.2.pdb and 3RB5_1.1_chainA.pdb are the pdb files isoform_1.2.zip: trajectory files from isoform 1.2 with three folders folder without_DebyeH: trajectory without Debye Huckel and without ion folder with_DebyeH: trajectory with Debye Huckel only folder with_DebyeH+Ion: trajectory with Debye Huckel plus calcium ions. isoform_1.1.zip: trajectory files from isoform 1.1 with three folders folder without_DebyeH: trajectory without Debye Huckel and without ion folder with_DebyeH: trajectory with Debye Huckel only folder with_DebyeH+Ion: trajectory with Debye Huckel plus calcium ions.