Multiscale simulations reveal dynamics interfacial network and membrane remodeling of the ankyrin-1 complex

This dataset contains representative molecular dynamics (MD) trajectory segments and their corresponding topology files from the study. All files have been preprocessed to remove solvent molecules (and lipids for all-atom data), enabling efficient visualization and analysis. The dataset consists of three parts: All-atom simulations – (A1) one unbiased 2 μs production trajectory and two additional independent trajectory initiated from the structure at 1.8 μs production trajectory, (A2) four independent 2 ns trajectories used for binding free energy calculations. Coarse-grained simulations – (C1) the full ankyrin-1 complex with lipid restraints applied, (C2) the truncated complex lacking the ankyrin-1 subunit, also with lipid restraints applied, (C3) the full complex with lipid restraints applied. Each system comprises three independent trajectories. Topology files – complete topology files required to reproduce the simulations. These subsets capture the key interfacial interactions and membrane remodeling patterns described in the study, while significantly reducing file size for convenient download. The full trajectories are available from the corresponding author upon reasonable request.