Article
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Preserved in Portico This version is not peer-reviewed
Multiscale Modelling of Milk Proteins Adsorption on Metallic Iron Surfaces
Version 1
: Received: 23 May 2023 / Approved: 24 May 2023 / Online: 24 May 2023 (12:57:21 CEST)
A peer-reviewed article of this Preprint also exists.
Mosaddeghi Amini, P.; Subbotina, J.; Lobaskin, V. Milk Protein Adsorption on Metallic Iron Surfaces. Nanomaterials 2023, 13, 1857. Mosaddeghi Amini, P.; Subbotina, J.; Lobaskin, V. Milk Protein Adsorption on Metallic Iron Surfaces. Nanomaterials 2023, 13, 1857.
Abstract
Food processing and consumption involves multiple contacts between biological fluids and solid materials of processing devices of which steel is one of the most common. Due to complexity of these interactions, it is difficult to identify the main control factors in the formation of undesirable deposits on the device surfaces that may affect safety and efficiency of the processes. Mechanistic understanding of biomolecule-metal interactions involving food proteins could improve management of these pertinent industrial processes and consumer safety in food industry and beyond. In this work, we perform a multiscale study of formation of protein corona on iron surfaces and nanoparticles in contact with cow milk proteins. By calculating the binding energies of proteins with the substrate we quantify the adsorption strength and rank proteins by the adsorption affinity. We use a multiscale method involving all-atom and coarse-grained simulations as well as generation of 3D structures of the proteins for this purpose. Finally, using the adsorption energy results, we predict the composition of protein corona on iron nanoparticles and flat surfaces via a competitive adsorption model.
Keywords
nanoparticle; potential of mean force; protein adsorption; proteins corona; bionano interface; multiscale modelling
Subject
Chemistry and Materials Science, Biomaterials
Copyright: This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
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