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We report a computational study of the adsorption of zoledronic acid moleculeon hydroxyapatite (001) surface within ab initio density functional theory. Thesystematic study has been performed, from hydroxyapatite bulk and surface, andzoledronic acid molecule to the adsorption of the molecule on the surface. Theoptimized bond lengths and bond angles were obtained and analyzed, giving anevidence of structural similarity between subjects under study. The formationenergies of hydroxyapatite (001) surfaces with two kinds of terminations werecomputed as about 1.2 and 1.5 J/m^2 with detailed atomistic structuralinformation. We determined the adsorption energies of zoledronic acid moleculeon the surfaces, which are -260 kJ/mol at 0.25 ML and -400 kJ/mol at 0.5 ML. Anatomistic insight of strong binding affinity of zoledronic acid to thehydroxyapatite surface was given and discussed.

Ab initio investigation of the adsorption of zoledronic acid molecule on hydroxyapatite (001) surface: an atomistic insight of bone protection