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

Aschauer, Ulrich Johannes; Selloni, Annabella (2015). Adsorption of biomedical coating molecules, amino acids, and short peptides on magnetite (110). The Journal of Chemical Physics, 143(4), 044705. American Institute of Physics 10.1063/1.4927327

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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 wateradsorption 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.

Item Type:

Journal Article (Original Article)

Division/Institute:

08 Faculty of Science > Departement of Chemistry and Biochemistry

UniBE Contributor:

Aschauer, Ulrich Johannes

Subjects:

500 Science > 570 Life sciences; biology
500 Science > 540 Chemistry

ISSN:

0021-9606

Publisher:

American Institute of Physics

Language:

English

Submitter:

Ulrich Johannes Aschauer

Date Deposited:

22 Jan 2016 11:33

Last Modified:

22 Jan 2016 11:33

Publisher DOI:

10.1063/1.4927327

BORIS DOI:

10.7892/boris.72989

URI:

https://boris.unibe.ch/id/eprint/72989

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