Molecular dynamics simulation data for "Structure of a barrel-stave pore formed by maganin-2 reveals anion selectivity and zipper-mediated assembly"

This dataset contains the molecular dynamics trajectory and the topology files of the system for the work "Structure of a barrel-stave pore formed by maganin-2 reveals anion selectivity and zipper-mediated assembly" by Enea Sancho-Vaello, Harun Kücükyilidz, Xevi Biarnés, David Gil-Carton and Kornelius Zeth. CONTENTS: Topology of maganin-2 hexameric structure embedded in a bi-layer lipd membrane (POPE/POPG at a 3:1 molar ratio) in explicit solvent and ions. Trajectory of the whole system (100 ns) during the production phase, and state file for easy visualization with VMD. Movie of the simulated trajectory in which chlorine ions can be seen spontaneously passing through the maganin-2 membrane pore.