Initial and final coordinates and MD input files of CGMD simulations of mitochondrial porin.

This repository is related to the article "Oligomer-based functions of mitochondrial porin".The data are provided for the reproductivity of CGMD simulation described in the section "Coarse-grained molecular dynamics simulation".Simulations for WT and mutants Por1 hexamer (WT, Q73E, Q73V), dimers(WT, Q73E) whose initial configurations are corresponding to three distinct chain pairs from hexamer (referred as dimer AB', dimer AC, and dimer BC), and monomers(WT, Q73E) were performed.We provided the initial coordinates and the final coordinates as GROMACS coordinate file(gro file) and MD input files (topology files (topfile) and MD control files for each process as GROMACS mdp files) for each simulation.All files are archived as coordinates_and_MD_inputs.tar.gz.<br><br><br>