Simulation Dataset: The antimicrobial fibupeptide lugdunin forms water-filled channel structures in lipid membranes

The Zenodo repository contains data to the molecular dynamics simulations in the following manuscript: 

The antimicrobial fibupeptide lugdunin forms water-filled channel structures in lipid membranes 

by

Dominik Ruppelt, Marius F. W. Trollmann, Taulant Dema, Sebastian N. Wirtz, Hendrik Flegel, Sophia Mönnikes, Stephanie Grond, Rainer A. Böckmann*, Claudia Steinem*

0) Lugdunin-parameterization

1) Lugdunin-stack-stability

    - trans_configuration.gro: Artifical lugdunin stack in trans configuration (see SFig. 23 a).

    - gauche_configuration.gro: Artifical lugdunin stack in gauche configuration (see SFig. 23 b)

    - DMPC

    - DOPC

    - POPC

    - POPC_CHOL

2) Partitioning-of-Lugdunin-in-Membranes

    - POPC

    - POPC_CHOL

    - GRAMPOS

3) PMF-calculations

    - GRAMPOS_WT

    - POPC_CHOL_MUT

    - POPC_CHOL_WT

    - POPC_MUT

    - POPC_WT