Insulock-2E: A Computationally Designed Insulin Peptide with Enhanced HLA-DQ8 Binding Stability as a Candidate Altered Peptide Ligand for Type 1 Diabetes

Raw analysis data underlying all figures in the associated manuscript. Includes GROMACS trajectory analysis outputs (RMSD, RMSF, SASA, MHC-peptide contact data) for three peptide-HLA-DQ8 complexes (wild-type insulin B9-23, Insulock-2E double mutant, Insulock-3E triple mutant), per-residue contact data, MM-PBSA binding free energy outputs for Insulock-2E and wild-type, and peptide structure files (PDB format).