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

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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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Acknowledgements

The simulations have been carried out on the HP Blade System c7000 (HP BL460c) that is owned and managed by Faculty of Materials Science, Kim Il Sung University. This work was supported from the Committee of Education (Grant No. 02-2014), DPR Korea.

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Authors and Affiliations

  1. Department of Computational Materials Design (CMD), Faculty of Materials Science, Kim Il Sung University, Ryongnam-Dong, Taesong-District, Pyongyang, Democratic People’s Republic of Korea

    Mun-Hyok Ri & Chol-Jun Yu

  2. Department of Organic Chemistry, Faculty of Chemistry, Kim Il Sung University, Ryongnam-Dong, Taesong-District, Pyongyang, Democratic People’s Republic of Korea

    Yong-Man Jang & Song-Un Kim

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  1. Mun-Hyok Ri
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Correspondence to Chol-Jun Yu.

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Ri, MH., Yu, CJ., Jang, YM. et al. Ab initio investigation of the adsorption of zoledronic acid molecule on hydroxyapatite (001) surface: an atomistic insight of bone protection. J Mater Sci 51, 3125–3135 (2016). https://doi.org/10.1007/s10853-015-9622-8

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  • DOI: https://doi.org/10.1007/s10853-015-9622-8

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