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

摘要: 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 more difficult assess physiological environment. To obtain first theoretical estimate their such an environment, we perform density functional theory calculations adsorption water, polyvinyl alcohol (PVA) and polyethylene glycol (PEG) coating molecules, as monomer dimer glycine prototype short peptide, on (110) surface magnetite (Fe3O4) vacuo. Our results show that PVA binds significantly stronger than both PEG glycine, while difference between latter two quite small. Depending coverage, water strength intermediate glycine. Due its strongly interacting OH side groups, likely remain bound presence peptides. This will have be further assessed by molecular dynamics solvated state which present work forms basis.