Formation of Protein Networks between Mucins: Molecular Dynamics Study Based on the Interaction Energy of the System
Loading...
Files
Date
Authors
Kruszewska, Natalia
Bełdowski, Piotr
Weber, Piotr
Yuvan, Steven
Drechny, Marcin
Kosmieja, Marcin
Journal Title
Journal ISSN
Volume Title
Publisher
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 intra-molecular 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.
Description
Citation
item.page.doi
10.3390/en12183448