Simulation files, molecular structures and trajectories tetrameric GlpF wild type and M4C mutant. in the latter, 4 cysteine residues in the transmembrane helix bundle of GlpF, in detail C11, C28, C80, and C99 are replaced by glycines. The data underlays our publication on the role of those 4 cysteine residues for stability of membrane inserted tetrameric GlpF in a simple 3-component membrane mimic of E. coli polar lipid extract (PLE).
The zips include:
1. the charmm36-july2017.ff simulation directory for GROMACS 202X
2. gromacs simulation files (topologies and mdp files)
3. snapshots of first and last (3µs) frames of two replica of the simulations including all atoms in the simulation systems
4. protein trajectories saved every 100 ps
5. protein pdb files every 100 ns
