Coarse-Grained Molecular Dynamics Dataset of Aurein 1.2 and LLAA Interactions with Lipid Bilayers

This repository contains the data supporting the manuscript: **Membrane Interactions and Pore Stability of Aurein 1.2 and LLAA in Single- and Multi-Peptide Systems Revealed by Coarse-Grained Molecular Dynamics Simulations** The repository includes: - GROMACS simulation input files (`.tpr`, `.top`, `.itp`, `.mdp`)- Initial and final coordinate files (`.gro`)- Representative molecular dynamics trajectories (`.xtc`) final 200 ns- Curated analysis scripts- Processed analysis data- System metadata (`system_manifest.csv`)- SHA-256 checksums for all deposited files The deposited dataset contains the final 40 coarse-grained molecular dynamics simulations analyzed in the manuscript, including: - Single-peptide membrane insertion systems- Five-peptide membrane insertion systems- Pre-formed pore systems Primary analyses were performed using GROMACS analysis tools as described in the manuscript. The accompanying Python and Tcl scripts were used to process these outputs and generate the reported figures. Additional trajectory data are available from the corresponding author upon reasonable request.