Coordinate files and energy outputs: Disulfide Geometry Gates Ligand Binding Competence in a Membrane-Active Peptide Scaffold

This dataset contains the raw structural and energetic outputs generated by the Lachesis physics-based directed evolution pipeline for the accompanying manuscript: "Disulfide Geometry Gates Ligand Binding Competence in a Membrane-Active Peptide Scaffold."All computations were performed on a Samsung Galaxy S24 Ultra smartphone running a Debian userland environment. No probabilistic scoring, heuristic ranking, or learned structural priors were used.The archive includes:· Coordinate files (.pdb): Energy-minimized geometries of the melittin-derived peptide scaffold and the D26N electrostatic rescue variant, complexed with adamantane-class ligands (amantadine, rimantadine, memantine). Includes the Iteration 0 (D26N baseline) and Iteration 2 (T12V-optimized) structures shown in Figure 2 of the manuscript.· Energy outputs (.json): Raw MM/GBSA ΔG_bind decompositions, NyxDock co-optimization logs, and per-residue interaction tables.Energy values in the manuscript are reproduced directly from the NyxDock REMARK fields contained within these coordinate files, ensuring full transparency and reproducibility of the physical claims.