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Erschienen in: Journal of Materials Science 6/2016

01.03.2016 | Original Paper

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

verfasst von: Mun-Hyok Ri, Chol-Jun Yu, Yong-Man Jang, Song-Un Kim

Erschienen in: Journal of Materials Science | Ausgabe 6/2016

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Abstract

We report a computational study of the adsorption of zoledronic acid molecule on hydroxyapatite (001) surface within ab initio density functional theory. The systematic study has been performed, from hydroxyapatite bulk and surface, and zoledronic acid molecule to the adsorption of the molecule on the surface. The optimized bond lengths and bond angles were obtained and analyzed, giving an evidence of structural similarity between subjects under study. The formation energies of hydroxyapatite (001) surfaces with two kinds of terminations were calculated to be about 1.2 and 1.5 J/m2 with detailed atomistic structural information. We determined the adsorption energies of zoledronic acid molecule on the surfaces, which are −260 kJ/mol at 0.25 ML and −400 kJ/mol at 0.5 ML. An atomistic insight of strong binding affinity of zoledronic acid to the hydroxyapatite surface was given and discussed.

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Metadaten
Titel
Ab initio investigation of the adsorption of zoledronic acid molecule on hydroxyapatite (001) surface: an atomistic insight of bone protection
verfasst von
Mun-Hyok Ri
Chol-Jun Yu
Yong-Man Jang
Song-Un Kim
Publikationsdatum
01.03.2016
Verlag
Springer US
Erschienen in
Journal of Materials Science / Ausgabe 6/2016
Print ISSN: 0022-2461
Elektronische ISSN: 1573-4803
DOI
https://doi.org/10.1007/s10853-015-9622-8

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