In Silico Targeting of Calpain-5 in Autosomal Dominant Neovascular Inflammatory Vitreoretinopathy (ADNIV) with Peptides and Natural Products

Data supporting the manuscript "In Silico Targeting of Calpain-5 in Autosomal Dominant Neovascular Inflammatory Vitreoretinopathy (ADNIV) with Peptides and Natural Products". It contains the full-length CAPN5 structural model, the five phenol cosolvent hotspots, the Uni-Dock/Vina docking results, the 75 Boltz-2 co-folded complexes for three BoltzGen-designed peptide binders with their confidence metrics, starting structures, topologies and GROMACS run inputs for all 35 production systems, and the complete MM-PBSA results including per-replicate energy components and per-residue decomposition. Raw molecular-dynamics trajectories (approximately 196 GB) are available from the corresponding author ([e-mail]) on request.