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

<p>The Zenodo repository contains data to the molecular dynamics simulations in the following manuscript:&nbsp;</p> <p><strong>The antimicrobial fibupeptide lugdunin forms water-filled channel structures in lipid membranes&nbsp;</strong></p> <p>by</p> <p>Dominik Ruppelt, Marius F. W. Trollmann, Taulant Dema, Sebastian N. Wirtz, Hendrik <br>Flegel, Sophia M&ouml;nnikes, Stephanie Grond, Rainer A. B&ouml;ckmann*, Claudia Steinem*</p> <p>0) Lugdunin-parameterization</p> <p>1) Lugdunin-stack-stability</p> <p>&nbsp; &nbsp; - trans_configuration.gro: Artifical lugdunin stack in trans configuration (see SFig. 23 a).</p> <p>&nbsp; &nbsp; - gauche_configuration.gro: Artifical lugdunin stack in gauche configuration (see SFig. 23 b)</p> <p>&nbsp; &nbsp; - DMPC</p> <p>&nbsp; &nbsp; - DOPC</p> <p>&nbsp; &nbsp; - POPC</p> <p>&nbsp; &nbsp; - POPC_CHOL</p> <p>2) Partitioning-of-Lugdunin-in-Membranes</p> <p>&nbsp; &nbsp; - POPC</p> <p>&nbsp; &nbsp; - POPC_CHOL</p> <p>&nbsp; &nbsp; - GRAMPOS</p> <p>3) PMF-calculations</p> <p>&nbsp; &nbsp; - GRAMPOS_WT</p> <p>&nbsp; &nbsp; - POPC_CHOL_MUT</p> <p>&nbsp; &nbsp; - POPC_CHOL_WT</p> <p>&nbsp; &nbsp; - POPC_MUT</p> <p>&nbsp; &nbsp; - POPC_WT</p>