Input Files for: Computational Investigation of the Inhibition Mechanism of Xanthine Oxidase by Oxadiazole Derivatives

This dataset contains the AMBER topology (.prmtop), coordinate (.inpcrd), library (.lib), and force-field parameter (.frcmod) files for the apo-XO, OXA–XO, (OH)-OXA–XO, (OH)$_2$-OXA–XO, and (OH)$_3$-OXA–XO systems described in the manuscript entitled “Computational Investigation of the Inhibition Mechanism of Xanthine Oxidase by Oxadiazole Derivatives.” These files are provided to facilitate transparency and reproducibility of the molecular dynamics simulations reported in this work.