Simulation files, molecular structures and trajectories, and jupyter notebooks used for analysis underlaying our publication on membrane insertion of monomeric gasdermin D to E. coli polar lipid extract (PLE).

In detail:

charmm36-july2017.ff simulation directory for GROMACS 202X used and useful gromacs files (topologies and mdp files) jupyter notebooks for analysis snapshots and trajectories of monomeric gasdermin D in E. coli PLE, including umbrella sampling simulations snapshots and trajectories of monomeric gasdermin D in POPC/30%cholesterol snapshots and trajectories of arcs of seven gasdermin D subunits in E. coli PLE.

If you use E. Coli PLE please also cite doi:10.1186/s12915-020-00936-8. You can find additional files and scripts for E Coli PLE on my github https://github.com/KristynaPluhackova/MD_models_Ecoli-PLE