Formation of Protein Networks between Mucins: Molecular Dynamics Study Based on the Interaction Energy of the System
Date
This item will be available on:
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