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PreprintCited by 17Polymer Surface Interaction StudiesProteins in Food SystemsProtein Structure and Dynamics

The DOI matches its Crossref record; 1 of the 1 references it cites were found in a registry or an index.

Multiscale Modelling of Milk Proteins Adsorption on Metallic Iron Surfaces

Open access
Mosaddeghi Amini, Parinaz, Subbotina, Julia, Lobaskin, Vladimir·2023·Nanomaterials
DOI 10.20944/preprints202305.1711.v1PMC PMC10304772

Preprint — published as 10.3390/nano13121857

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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.

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Crossref · 10.20944/preprints202305.1711.v1

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Figures

Figure 1 All-atom (left) vs CG UA (middle) vs single-bead KMC (right) structure of bovine β-casein protein (using I-TASSER-predicted structure).
Figure 1 All-atom (left) vs CG UA (middle) vs single-bead KMC (right) structure of bovine β-casein protein (using I-TASSER-predicted structure).CC BY · PubMed Central
Figure 2 System used to simulate the adsorption of SCAs on Fe slabs.
Figure 2 System used to simulate the adsorption of SCAs on Fe slabs.CC BY · PubMed Central
Figure 3 Adsorption free energy profiles of AA SCA on three Fe fcc slabs as a function of SSD, calculated using AWT-MetaD. The vertical lines show the position of water and ion layers: (a) Fe-100 (b) Fe-110, and (c) Fe-111.
Figure 3 Adsorption free energy profiles of AA SCA on three Fe fcc slabs as a function of SSD, calculated using AWT-MetaD. The vertical lines show the position of water and ion layers: (a) Fe-100 (b) Fe-110, and (c) Fe-111.CC BY · PubMed Central
Figure 4 Energy of adsorption (in kBT at the minimum of the PMF) for each SCA on three Fe fcc slabs (100, 110, and 111). Hydrophobic and polar AA weakly bind to the surfaces, while the aromatic and charged AAs are bind the most strongly. Fe-111 shows stronger binding in comparison with Fe-100 and Fe-110.
Figure 4 Energy of adsorption (in kBT at the minimum of the PMF) for each SCA on three Fe fcc slabs (100, 110, and 111). Hydrophobic and polar AA weakly bind to the surfaces, while the aromatic and charged AAs are bind the most strongly. Fe-111 shows stronger binding in comparison with Fe-100 and Fe-110.CC BY · PubMed Central
Figure 5 Heatmap and corresponding 3D representations of the interaction of the (a) αs1-casein, (b) αs2-casein, (c) β-casein, (d) β-lactoglobulins, (e) α-lactalbumin, and (f) bovine serum albumin with Fe-110 on the preferred orientation; the figure is showing the closest AAs to the surface of the material.
Figure 5 Heatmap and corresponding 3D representations of the interaction of the (a) αs1-casein, (b) αs2-casein, (c) β-casein, (d) β-lactoglobulins, (e) α-lactalbumin, and (f) bovine serum albumin with Fe-110 on the preferred orientation; the figure is showing the closest AAs to the surface of the material.CC BY · PubMed Central
Figure 6 The preferred adsorbed state of HSA on Fe-110 predicted using UA. The nearest AAs of the protein to the slab (LYS, GLU, ASP, and ARG) are labeled.
Figure 6 The preferred adsorbed state of HSA on Fe-110 predicted using UA. The nearest AAs of the protein to the slab (LYS, GLU, ASP, and ARG) are labeled.CC BY · PubMed Central
Figure 7 Protein adsorption kinetics on an FeNP plot that shows the adsorption–desorption of each protein over time (left). A snapshot of an NP (gray) of radius size 20 nm with protein corona of milk proteins (colored) adsorbing on the surface using the KMC model (right).
Figure 7 Protein adsorption kinetics on an FeNP plot that shows the adsorption–desorption of each protein over time (left). A snapshot of an NP (gray) of radius size 20 nm with protein corona of milk proteins (colored) adsorbing on the surface using the KMC model (right).CC BY · PubMed Central

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Metadata

Authors
Mosaddeghi Amini, P., Subbotina, J., & Lobaskin, V.
Affiliations
University College Dublin (IE)
Corresponding author
  • Subbotina, Julia
  • Lobaskin, Vladimir
ORCID
Venue
Nanomaterials
Publisher
MDPI AG
Published
2023-05-24
Volume
13
Issue
12
Pages
1857-1857
ISSN
2079-4991 (ISSN-L)
DOI
10.20944/preprints202305.1711.v1
PMC
PMC10304772
OpenAlex
W4380840081
Cited by
17
References
1
Citations by year
2026: 5 · 2025: 4 · 2024: 5 · 2023: 3
FWCI
1.24
Type
journal article
Language
en
Open access
Licence
Locations
  • Nanomaterials (publishedVersion, cc-by)
  • Preprints.org (acceptedVersion, cc-by)
  • PubMed Central (publishedVersion, cc-by)
  • PubMed (publishedVersion)
  • DOAJ (DOAJ: Directory of Open Access Journals) (submittedVersion, cc-by-sa)
  • Research Repository UCD (University College Dublin) (submittedVersion, cc-by)
Funders
  • European Commission (HORIZON2020, 814572)
  • Science Foundation Ireland (814572, 16/IA/4506)
  • Irish Centre for High-End Computing
Topics
  • Physical Sciences › Materials Science › Surfaces, Coatings and Films › Polymer Surface Interaction Studies
  • Life Sciences › Agricultural and Biological Sciences › Food Science › Proteins in Food Systems
  • Life Sciences › Biochemistry, Genetics and Molecular Biology › Molecular Biology › Protein Structure and Dynamics
Keywords
iron surfaces, protein corona, cow's milk protein, metal-protein interactions, binding energy, competitive adsorption, iron nanoparticles, coarse-grained simulation, atomistic simulation

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