This repository contains data related to "Cell-free biosynthesis combined with deep learning accelerates de novo-development of antimicrobial peptides" by Pandi et al. Included are molecular dynamics parameter files, initial structures after system equilibration and production trajectories. For simulations of AMPs with membranes, trajectories are subsampled with 1 frame every 5 ns and final structures after 1 μs of production simulation are included. Contact information: Name: Stefan L. Schaefer Institution: Department of Theoretical Biophysics, Max Planck Institute of Biophysics Address: Max-von-Laue-Str. 3, 60438 Frankfurt am Main, Germany Email: stefan.schaefer@biophys.mpg.de

This work was supported by the Max Planck Society, the Clusterproject ENABLE funded by the Hessian Ministry for Science and the Arts, and the Collaborative Research Center 1507 funded by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation). We also thank the Max Planck Computing and Data Facility (MPCDF) for computational resources.