Dataset S1: QM/MM Charge-Redistribution Analysis of Flavonoid–Xanthine Oxidase Complexes at the Molybdenum Cofactor

Supporting dataset for the manuscript "Electronic-Structure Determinants of Flavonoid Binding at the Molybdenum Cofactor of Xanthine Oxidase: A QM/MM Study" (submitted to Inorganic Chemistry). Contains 12 worksheets:- README: Version history and sheet descriptions- Per_Flavonoid_Summary: Mean ± SD per compound (Ki, IC50, CTlig, ΔECoul, Hirshfeld)- Table_S1_Mulliken_All: Mulliken atomic charges for all 50 QM/MM snapshots (11,735 values)- Table_S1_Mo_Charges: Molybdenum Mulliken charges (gas-phase vs bound)- Table_S2_QM_Energies: QM/MM single-point energies and SCF convergence data- Gas_Phase_References: Gas-phase MoCo reference calculations- Correlation_Analysis: Pearson/Spearman correlations across all descriptors (10 metrics)- Table_S4_Hirshfeld_CT: Hirshfeld CTlig and ΔECoul for all 50 snapshots- Table_S5_IGMH: IGMH δg_inter analysis (5 representative snapshots)- Hirshfeld_Summary: Cross-method validation (Mulliken vs Hirshfeld)- Table_S3b_TZVP: Basis-set sensitivity analysis (def2-SVP vs def2-TZVP, 5 representative snapshots)- Table_S6_LeaveOneOut: Leave-one-compound-out sensitivity analysis QM/MM level: B3LYP-D3BJ/def2-SVP with RIJCOSX and electrostatic embedding (ORCA 6.1.0).Five flavonoids: apigenin, kaempferol, quercetin, morin, naringenin.10 MD snapshots per compound (10–100 ns), 50 calculations total.Companion kinetic study: DOI 10.1016/j.molstruc.2026.147053