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Adsorption of biomedical coating molecules, amino acids, and short peptides on magnetite (110)

Author(s): Aschauer, Ulrich; Selloni, Annabella

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Abstract: Superparamagnetic iron oxide nanoparticles for biomedical applications are usually coated with organic molecules to form a steric barrier against agglomeration. The stability of these coatings is well established in the synthesis medium but is more difficult to assess in physiological environment. To obtain a first theoretical estimate of their stability in such an environment, we perform density functional theory calculations of the adsorption of water, polyvinyl alcohol (PVA) and polyethylene glycol (PEG) coating molecules, as well as the monomer and dimer of glycine as a prototype short peptide, on the (110) surface of magnetite (Fe3O4) in vacuo. Our results show that PVA binds significantly stronger to the surface than both PEG and glycine, while the difference between the latter two is quite small. Depending on the coverage, the water adsorption strength is intermediate between PVA and glycine. Due to its strongly interacting OH side groups, PVA is likely to remain bound to the surface in the presence of short peptides. This stability will have to be further assessed by molecular dynamics in the solvated state for which the present work forms the basis.
Publication Date: 28-Jul-2015
Electronic Publication Date: 28-Jul-2015
Citation: Aschauer, Ulrich, Selloni, Annabella. (2015). Adsorption of biomedical coating molecules, amino acids, and short peptides on magnetite (110). The Journal of Chemical Physics, 143 (4), 044705 - 044705. doi:10.1063/1.4927327
DOI: doi:10.1063/1.4927327
ISSN: 0021-9606
EISSN: 1089-7690
Pages: 143, 044705-1 - 044705-10
Type of Material: Journal Article
Journal/Proceeding Title: The Journal of Chemical Physics
Version: Final published version. Article is made available in OAR by the publisher's permission or policy.

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