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Formation of Protein Networks between Mucins: Molecular Dynamics Study Based on the Interaction Energy of the System
Abstract
Molecular dynamics simulations have been performed for a model aqueous solution of mucin. As mucin is a central part of lubricin, a key component of synovial fluid, we investigate its ability to form cross-linked networks. Such network formation could be of major importance for the viscoelastic properties of the soft-matter system and crucial for understanding the lubrication mechanism in articular cartilage. Thus,the inter- and intramolecular interaction energies between the residues of mucin are analyzed. The results indicate that the mucin concentration significantly impacts its cross-linking behavior. Between 160 g/L and 214 g/L, there seems to be a critical concentration above which crowding begins to alter intermolecular interactions and their energies. This transition is further supported by the mean squared displacement of the molecules. At a high concentration, the system starts to behave subdiffusively due to network development. We also calculate a sample mean squared displacement and p-variation tests to demonstrate how the statistical nature of the dynamics is likewise altered for different concentrations.
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Authors (6)
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Natalia Kruszewska
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Piotr Bełdowski
-
Steven Yuvan
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Marcin Drechny
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Marcin Kośmieja
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- Category:
- Articles
- Type:
- artykuły w czasopismach
- Published in:
-
ENERGIES
no. 12,
pages 3448 - 3466,
ISSN: 1996-1073 - Language:
- English
- Publication year:
- 2019
- Bibliographic description:
- Kruszewska N., Bełdowski P., Weber P., Yuvan S., Drechny M., Kośmieja M.: Formation of Protein Networks between Mucins: Molecular Dynamics Study Based on the Interaction Energy of the System// ENERGIES -Vol. 12,iss. 18 (2019), s.3448-3466
- DOI:
- Digital Object Identifier (open in new tab) 10.3390/en12183448
- Verified by:
- Gdańsk University of Technology
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