Revised data for "Mechanistic Insights into the Structural Asymmetry of the LanFEG Transporter NisFEG in Lantibiotic Immunity"

Description: The following archive contains the data, input files and processing scripts for the manuscript "Mechanistic Insights into the Structural Asymmetry of the LanFEG Transporter NisFEG in Lantibiotic Immunity". et The directories are structured as follows: NOTE THAT THE PATHS FOR EVERY CPPTRAJ NEED TO BE ADJUSTED, SINCE NO FULL TRAJECTORY IS PROVIDED 00_models/ : Alphafold models for NisFEG (Fig1) 01_MD/ : MD data for the model in Holo and apo states ├─ 01_parmgen/ : tleap .in files for Topology file generation, including topology and restarts ├─ 02_equifiles/ : amber .in files and resulting restart files for thermalization and pressurization ├─ 03_prodfiles/ : amber .in files and resulting restart files for production runs ├─ 04_analysis/ │ ├─ CrossCorrleation_analysis/ : cpptraj and jupyter-labs for Fig4, SF6, SF7 │ ├─ Eloop_interactions/ : cpptraj and jupyter-labs for Fig2 │ ├─ RMSD_analysis/ : cpptraj and jupyter-labs for SF2, SF5 02_Evolutionary_analysis/ : data for Fig3 03_CosolvMD/ : MD data for Fi5, the cosolvents for each file are indicated in the filename (ACN: Acetone, BNZ: Benzene, MOH: Methanol, NMA: N-methylacetamide) ├─ 01_parmgen/ : tleap .in files for Topology file generation, including topology and restarts ├─ 02_equifiles/ : amber .in files and resulting restart files for thermalization and pressurization ├─ 03_prodfiles/ : amber .in files and resulting restart files for production runs ├─ 04_analysis/ : data for Fig5 and SF8 04_Cnis_prediction/ : clustering data and inputs for Fig6 and Fig7 # Computational Pharmaceutical Chemistry Group # Institut fuer Pharmazeutische und Medizinische Chemie # Heinrich-Heine-Universitaet Duesseldorf