Bcl-xL/tBid Complex at the membrane

Dataset description 1. Experimental Data (Experimental_Primary_Data.zip) Directory containing all experimental data: Calcein Assays CW-EPR DEER ESEEM HDX 2. Computational Data 2.1 Homology Modeling (homology_modeling.tar.gz) This is the directory containing scripts and data to generate the initial homology models of the Bcl-xL/tBid complex as well as the relevant figures.It also contains the protonated output models used within the paper. ```||--- run_modeller.py Main script to run the model generation.| Calls all other scripts within the folder as needed.|--- inp Input data and positioned pdb files.|--- deerify Temp. folder to store output from DEERPREdict.|--- exp_data Experimental reference data.`--- output_image Scripts used to generate final output image | (some are duplicated but do contain modifications) `--- exp_data_paper File renamed versions of exp_data as needed for the makePlot.py script``` 2.2 MD simulations MD simulations are spread across multiple subdirectories. Each of the directories contains its own README file, explaining both the presented data and methodological pipeline used to generate and analyse them.Due to size constraints of data storage, most trajectory files are available upon request to <francesco[dot]gervasio[at]unige[dot]ch> and <anton[dot]hanke[at]unige[dot]ch>. ```||-- angle_opes/ (bclxl_tbid_md_zenodo_angle_opes.tar.xz)| OPES_EXPLORE simulations of the BH3 accesibility.| Does not contain trajectories (space saving), but COLVAR files.||-- bclxl_apo/ (bclxl_tbid_md_zenodo_bclxl_apo.tar.xz)| Plain MD apo simulations of Bcl-xL on membranes.| Contains PBC corrected trajectories w/o solvent.||-- initial_plain_md_prod/ (bclxl_tbid_md_zenodo_initial_plain_md_prod.tar.xz)| Initial simulations of the Bcl-xL/tBid complex on the membrane started from the homology models.| Does not contain Trajectories.|-- martini_reseed/ (bclxl_tbid_md_zenodo_martini_reseed.tar.xz)| Re-seeded plain AA-MD simulations from representatives of the Martini 3 CG-MD simulations.| Contains PBC corrected trajectories strided by 10 w/o solvent.|`-- martini_simulations/ (bclxl_tbid_md_zenodo_martini_simulations.tar.xz) Martini3 IDP simulations started from representatives from initial plain AA-MD simulations. Contains PBC corrected trajectories w/o solvent beads.```