Cheng-Hong Hsieh

Electronic-Structure Determinants of Flavonoid Inhibition at the Molybdenum Cofactor of Xanthine Oxidase: A QM/MM Study

Flavonoid-mediated inhibition of xanthine oxidase (XO) is well established at the empirical level; however, while molecular docking, MD, and MM-PBSA/MM-GBSA methods have been widely applied, the quantum-mechanical origin of the structure–activity relationship at the molybdenum cofactor (MoCo) remains unresolved. Hybrid...