Supporting data: Structure-based simulations for large protein assemblies

Dataset description: gprotein: - inputs: contains the inputs as they should be copied into MEGO_ROOT to make multi-ego work - multi-ego: contains the simulations that are done with multi-ego - equilibrium simulations: contains the native state simulations with multi-ego - folding_simulations: contains scripts necessary to run and analyse folding simulations - training: plain MD used for training ab_titration: - mego_inputs: contains the abeta_ligand input directory as it should be copied into MEGO_ROOT/inputs/ to make multi-ego work for the Ab42:10074-G5 complex - calculate_Kd.ipynb: jupyter notebook to run the analysis of the in silico titration - scripts: all the scripts to prepare the titration simulation directories and to perform the post-simulation analysis aav7: the directory as it should be put in MEGO_ROOT/inputs to run the simulation