Beilstein J. Nanotechnol.2024,15, 215–229, doi:10.3762/bjnano.15.21
, particularly concerning its interaction with the most abundant milk proteins and lactose. By employing a multiscalemodelling approach, we simulated the interaction between metallic aluminum surfaces and the proteins and lactose, considering different crystallographic orientations. The results of our study
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; multiscalemodelling; protein
properties of the nanomaterial, the characteristics of the surrounding medium, and the biological factors at play.
A dataflow scheme of the multiscalemodelling approach implemented in this study, including an all-atom model of surface and AAs, a CG UnitedAtom model for the entire protein-surface interaction
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Figure 1:
Schematic representation of the life cycle of dairy products, showcasing potential sources and path...