AI-microbials_on_microdomains: Designing AI-Generated Antimicrobials for Targeting Bacterial Microdomains

Overview This repository hosts the supplementary materials for our study on the selective binding of antimicrobial agents to bacterial membranes with distinct mechanical properties. Our work investigates how cardiolipin-rich microdomains—characterized by unique rigidity and altered lipid packing—affect antimicrobial binding and translocation energies, thus informing the rational design of targeted antimicrobial compounds. Repository Contents Raw Energy FilesContains the primary simulation output data for both raft and non-raft systems. The files are organized into correspondingly named folders. Membrane VisualizationsExample representations of the simulated membranes are provided for quick reference Diptool Simulation ResultsCompiled output files with detailed information derived from Diptool simulations, which summarize energy profiles and binding characteristics. Molecular DescriptorsA collection of molecules with comprehensive descriptor annotations