NDST1 as a substrate-reduction target in Mucopolysaccharidosis type IIIC: virtual screening, microsecond molecular dynamics, and peptide design

Data supporting the manuscript "NDST1 as a substrate-reduction target in Mucopolysaccharidosis type IIIC: virtual screening, microsecond molecular dynamics, and peptide design". It contains the NDST1 structural model used as the docking receptor and in every production run, the 97 drug-like docking hits below -13 kcal/mol with their ADMET predictions, the RFdiffusion/ProteinMPNN peptide design set with its co-folding confidence metrics, starting structures, topologies and GROMACS run inputs for all 7 production systems, and the complete MM-PBSA and MM-GBSA results including per-residue decomposition. Raw molecular-dynamics trajectories are available from the corresponding author ([e-mail]) on request.