Dataset S1: QM/MM Charge Transfer Analysis of Flavonoid–Xanthine Oxidase Complexes

Supporting dataset for the manuscript "Quantum Mechanical Insights into the Inhibition of Xanthine Oxidase by Dietary Flavonoids: Ligand-to-Metal Charge Transfer at the Molybdenum Cofactor Governs Inhibitory Potency" (submitted to Inorganic Chemistry). Contains 10 worksheets:- README: Version history and sheet descriptions- Per_Flavonoid_Summary: Mean ± SD per compound (Ki, IC50, CT_lig, ΔE_Coul)- Table_S1_Mulliken_All: Mulliken atomic charges for all 50 QM/MM snapshots- Table_S1_Mo_Charges: Molybdenum Mulliken charges (gas-phase vs bound)- Table_S2_QM_Energies: QM/MM total energies and interaction energies- Gas_Phase_References: Gas-phase MoCo reference calculations- Correlation_Analysis: Pearson/Spearman correlations (10 metrics)- Table_S4_Hirshfeld_CT: Hirshfeld CT_lig and ΔE_Coulomb for all 50 snapshots- Table_S5_IGMH: IGMH δg_inter analysis (5 representative snapshots)- Hirshfeld_Summary: Cross-method validation (Mulliken vs Hirshfeld) 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.