Dataset S1 — In silico, in vitro and computational analyses of dietary protein hydrolysates as β-secretase inhibitors

Supplementary dataset for manuscript FOODCHEM-D-26-02928. Contains: Dataset_S1_BACE1.xlsx — 14 sheets covering:S1: Peptide library and IC50 valuesS2: FP screening frequencies for 15 hydrolysatesS3: Pearson correlation coefficientsS4: Degree of hydrolysis time courseS5–S7: IC50 raw data, summary, and fitting parametersS8–S9: Enzyme kinetics V0 data and kinetic parameters (Ki, Km, Vmax)S10: Molecular docking binding energies (16 peptides × 4 sites)S11: 800 ns MD simulation summary (8 systems)S12: MM-PBSA binding free energies (7 systems)S13: Steered MD PMF data (partial)S14: Lineweaver-Burk plot data PMF raw data files (GROMACS WHAM output):Control_pmf.xvg — PMF for BACE1 + QUD (no peptide)Control_bsResult.xvg — Bootstrap results for controlENY_S4_pmf.xvg — PMF for BACE1 + ENY at Site 4 + QUDENY_S4_bsResult.xvg — Bootstrap results for ENY_S4