Multiscale modelling of biomolecular corona formation on metallic surfaces

• Parinaz Mosaddeghi Amini,
• Ian Rouse,
• Julia Subbotina and
• Vladimir Lobaskin

Beilstein J. Nanotechnol. 2024, 15, 215–229, doi:10.3762/bjnano.15.21

• provide valuable insights into the mechanisms of lactose and protein deposition on aluminum surfaces, which can aid in the general understanding of protein corona formation. Keywords: all atomistic; aluminum; bionano interface; coarse grained model; lactose; milk protein; multiscale modelling; protein

• (TiO2, SiO2, and Fe2O3), carbonaceous NPs (graphene, carbon nanotubes, and carbon black), semiconductors (CdSe) [26], and polymers [27], it lacks the set of short-range potentials required for calculating milk protein-aluminum adsorption energies. Here, we compute potentials of mean force (PMF) for Al

• step, we predicted the composition of the milk protein layer at the aluminum surfaces. For this analysis, we consider the Al surface as a spherical NP with the protein layer uniformly adsorbed on its entire surface, forming the protein corona. Competitive adsorption and biomolecular corona Kinetic