Formation of Protein Networks between Mucins: Molecular Dynamics Study Based on the Interaction Energy of the System - Publikacja - MOST Wiedzy

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Formation of Protein Networks between Mucins: Molecular Dynamics Study Based on the Interaction Energy of the System

Abstrakt

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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Informacje szczegółowe

Kategoria:
Publikacja w czasopiśmie
Typ:
artykuły w czasopismach dostępnych w wersji elektronicznej [także online]
Opublikowano w:
ENERGIES strony 3448 - 3466,
ISSN: 1996-1073
Język:
angielski
Rok wydania:
2019
Opis bibliograficzny:
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, 2019,10.3390/en12183448
DOI:
Cyfrowy identyfikator dokumentu elektronicznego (otwiera się w nowej karcie) 10.3390/en12183448
Weryfikacja:
Politechnika Gdańska

wyświetlono 9 razy

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