Published July 16, 2025 | Version v1
Dataset Restricted

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

Creators

  • 1. ROR icon Universitat Autònoma de Barcelona
  • 2. Department of Science and Environment, Roskilde University, Denmark
  • 3. ROR icon Biofisika
  • 4. IQS School of Engineering
  • 5. ROR icon Roskilde University

Description

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.

Files

Restricted

The record is publicly accessible, but files are restricted to users with access.