Dataset of MD simulations (unbiased and targeted) for eBDIMS2 paper

This folder contains MD data related to the eBDIMS2 paper:Five protein systems of increasing size: ribose-binding protein (RBP, 271 AA), RNA endonucleaseIII (432), sarcoplasmic/endoplasmic reticulum Ca2+ ATPase1 (SERCA, 993), DNA-dependent protein kinase catalytic subunit (DNAPKcs, 4118), ATP-citrate synthase (ACLY, 4384).For each system, 3 TMD replicas connecting an open state to a closed state and vice versa, 3 unbiased simulations from the open state and 3 unbiased simulations from the closed state.For RBP, 3 additional unbiased simulations from the eBDIMS2 intermediate along both the opening and closing pathways. For RNaseIII and SERCA, 3 additional unbiased trajectories from the intermediate along the opening pathway.For each system, the initial .gro file obtained from CHARMM-GUI is provided (before minimization and equilibration steps), as well as the whole MD trajectories in (multi-model) .pdb format, containing only the CA atoms of the protein.