Molecular Dynamics Simulation Data for "Repeatability of protein structural evolution following convergent gene fusions"

Supplementary MD source data for "Repeatability of protein structural evolution following convergent gene fusions" MD_data.tar.gz (29.68 GB)Contains molecular dynamics (MD) simulation data performed using GROMACS. Each folder corresponds to an individual protein or its oligomeric state.Each folder includes: Initial structures Topology files. Configuration files. Simulation outputs. 6AHC/MD simulation data for an AdhE hexamer (compact form; PDB ID: 6AHC) 6AHC_dimer/MD simulation data for chains D and E of an AdhE hexamer (compact form; PDB ID: 6AHC) BdhE/MD simulation data for a BdhE tetramer (PDB ID: 9LDL) BdhE_dimer/MD simulation data for BdhE dimer (PDB ID: 9LDL) MD_movies.tar.gz (4.35 GB)Contains four MD simulation movies (Run 1) of the AdhE dimer and hexamer, and the BdhE dimer and tetramer. pse_files.tar.gz (15.49 MB)Includes resources for RMSF visualization using PyMOL: A Python script for generating RMSF visualizations. A TSV file containing RMSF values. PDB files. PyMOL session files (.pse) showing the visualized results. result_tsv_files.tar.gz (3.01 MB) RMSD_summary.tsvThe RMSD value during the simulation of protein structures. RMSF_protein_summary.tsvThe RMSF value of protein atoms.