Description:

1) "2_2_unbias_mon_PlaF" is a tar file that contains MD data for unbiased simulations for PlaF monomers described in result section 2.2. It contains also the scripts for trajectory analysis.

2) "2_3_US_d_Plaf_I" is a tar file that includes sampling data and PMF calculation for dimer separation in d-PlaF_I composition reported in Table S3 and described in result section 2.3. It contains also the scripts for trajectory analyisis.

3) "2_3_US_d_Plaf_II" is a tar file that includes sampling data and PMF calculation for dimer separation in d-PlaF_II composition reported in Table S3 and described in result section 2.3. It contains also the scripts for trajectory analyisis.
 
4) "2_3_US_s_Plaf" is a tar file that includes sampling data and PMF calculation for monomer tilting in a DOPE:DOPG:C10//DOPE:DOPG 3:1:1//3:1 membrane composition described in result section 2.3. It contains also the scripts for trajectory analyisis.

5) "2_3_US_s_Plaf_nc_traj" is a tar file that includes the trajectory of the spontaneous tilting observed during the unbiased MD and used for the extraction of the windows later used for the PMF calculation.

6) "2_4_estimation_ratio" is a tar file that includes the Jupyter Notebooks used to calculate the dimer/monomer ratio in the presence of C10 fatty acids. See SI for further infos.

7) "2_5_unbias_d_PlaF" is a tar file that contains MD data for unbiased simulations for PlaF dimers used for calculating density maps described in result section 2.5. It contains also the scripts for trajectory analysis and density maps generation.

8) "2_6_unbias_FLD_t_PlaF" is a tar file that contains MD data for unbiased simulations of free ligand diffusion for t-PlaF monomers described in result section 2.6. It contains also the scripts for trajectory analysis.

9) "2_7_steeredMD_t_PlaF" is a tar file that contains MD data steered MD simulations of a decanoic acid molecule (C10) pulled out from the bound state in T3 t-PlaF monomer described in result section 2.7. It contains also the scripts for trajectory analysis.

10) "2_7_US_T3_t_PlaF" is a tar file that includes sampling data and PMF calculation for C10-T3 described in result section 2.7. It contains also the scripts for trajectory analyisis and the Jupyter Notebook used to calculate C10 binding dG to T3.

11) "2_8_insilicomut_T3" is a tar file that contains several sub-folders:
    10.1) the "foldx" sub-folder is a tar file that includes built models of PlaF variants.
    10.2) the "caver" sub-folder is a tar file that contains the caver analysis data for the WT and the selected mutants in the presence of C10 molecules.
    10.3) the "MM-PBSA" sub-folder is a tar file that contains input files to calculate binding free energy calculations of C10 molecules in the T3 for the WT and single mutants together with their outputs.
    10.4) the "unbiased_FLD_t_PlaF" sub-folder contains MD data for unbiased simulations of free ligand diffusion for t-PlaF-T3 mutants described in result section 2.8. It contains also the scripts for trajectory analysis.

NOTE: to de-compress the files:
        1. select the specific (sub)folder of interest
        2. tar -xvf (sub)folder_name.tar.bz2