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