Multiscale modelling of biomolecular corona formation on metallic surfaces
In the realm of food industry, the choice of non-consumable materials used plays a crucial role in ensuring consumer safety and product quality. Aluminum is widely used in food packaging and food processing applications, including dairy products. However, the interaction between aluminum and milk co...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
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Beilstein-Institut
2024-02-01
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| Series: | Beilstein Journal of Nanotechnology |
| Subjects: | |
| Online Access: | https://doi.org/10.3762/bjnano.15.21 |
| _version_ | 1797276994551939072 |
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| author | Parinaz Mosaddeghi Amini Ian Rouse Julia Subbotina Vladimir Lobaskin |
| author_facet | Parinaz Mosaddeghi Amini Ian Rouse Julia Subbotina Vladimir Lobaskin |
| author_sort | Parinaz Mosaddeghi Amini |
| collection | DOAJ |
| description | In the realm of food industry, the choice of non-consumable materials used plays a crucial role in ensuring consumer safety and product quality. Aluminum is widely used in food packaging and food processing applications, including dairy products. However, the interaction between aluminum and milk content requires further investigation to understand its implications. In this work, we present the results of multiscale modelling of the interaction between various surfaces, that is (100), (110), and (111), of fcc aluminum with the most abundant milk proteins and lactose. Our approach combines atomistic molecular dynamics, a coarse-grained model of protein adsorption, and kinetic Monte Carlo simulations to predict the protein corona composition in the deposited milk layer on aluminum surfaces. We consider a simplified model of milk, which is composed of the six most abundant milk proteins found in natural cow milk and lactose, which is the most abundant sugar found in dairy. Through our study, we ranked selected proteins and lactose adsorption affinities based on their corresponding interaction strength with aluminum surfaces and predicted the content of the naturally forming biomolecular corona. Our comprehensive investigation sheds light on the implications of aluminum in food processing and packaging, particularly concerning its interaction with the most abundant milk proteins and lactose. By employing a multiscale modelling 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. |
| first_indexed | 2024-03-07T15:41:20Z |
| format | Article |
| id | doaj.art-1c030128c5a34ee488c96ff77ac1d4b8 |
| institution | Directory Open Access Journal |
| issn | 2190-4286 |
| language | English |
| last_indexed | 2024-03-07T15:41:20Z |
| publishDate | 2024-02-01 |
| publisher | Beilstein-Institut |
| record_format | Article |
| series | Beilstein Journal of Nanotechnology |
| spelling | doaj.art-1c030128c5a34ee488c96ff77ac1d4b82024-03-05T08:45:38ZengBeilstein-InstitutBeilstein Journal of Nanotechnology2190-42862024-02-0115121522910.3762/bjnano.15.212190-4286-15-21Multiscale modelling of biomolecular corona formation on metallic surfacesParinaz Mosaddeghi Amini0Ian Rouse1Julia Subbotina2Vladimir Lobaskin3School of Physics, University College Dublin, Belfield, Dublin 4, Ireland School of Physics, University College Dublin, Belfield, Dublin 4, Ireland School of Physics, University College Dublin, Belfield, Dublin 4, Ireland School of Physics, University College Dublin, Belfield, Dublin 4, Ireland In the realm of food industry, the choice of non-consumable materials used plays a crucial role in ensuring consumer safety and product quality. Aluminum is widely used in food packaging and food processing applications, including dairy products. However, the interaction between aluminum and milk content requires further investigation to understand its implications. In this work, we present the results of multiscale modelling of the interaction between various surfaces, that is (100), (110), and (111), of fcc aluminum with the most abundant milk proteins and lactose. Our approach combines atomistic molecular dynamics, a coarse-grained model of protein adsorption, and kinetic Monte Carlo simulations to predict the protein corona composition in the deposited milk layer on aluminum surfaces. We consider a simplified model of milk, which is composed of the six most abundant milk proteins found in natural cow milk and lactose, which is the most abundant sugar found in dairy. Through our study, we ranked selected proteins and lactose adsorption affinities based on their corresponding interaction strength with aluminum surfaces and predicted the content of the naturally forming biomolecular corona. Our comprehensive investigation sheds light on the implications of aluminum in food processing and packaging, particularly concerning its interaction with the most abundant milk proteins and lactose. By employing a multiscale modelling 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.https://doi.org/10.3762/bjnano.15.21all atomisticaluminumbionano interfacecoarse grained modellactosemilk proteinmultiscale modellingprotein corona |
| spellingShingle | Parinaz Mosaddeghi Amini Ian Rouse Julia Subbotina Vladimir Lobaskin Multiscale modelling of biomolecular corona formation on metallic surfaces Beilstein Journal of Nanotechnology all atomistic aluminum bionano interface coarse grained model lactose milk protein multiscale modelling protein corona |
| title | Multiscale modelling of biomolecular corona formation on metallic surfaces |
| title_full | Multiscale modelling of biomolecular corona formation on metallic surfaces |
| title_fullStr | Multiscale modelling of biomolecular corona formation on metallic surfaces |
| title_full_unstemmed | Multiscale modelling of biomolecular corona formation on metallic surfaces |
| title_short | Multiscale modelling of biomolecular corona formation on metallic surfaces |
| title_sort | multiscale modelling of biomolecular corona formation on metallic surfaces |
| topic | all atomistic aluminum bionano interface coarse grained model lactose milk protein multiscale modelling protein corona |
| url | https://doi.org/10.3762/bjnano.15.21 |
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