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

ECU Author/Contributor (non-ECU co-authors, if there are any, appear on document)

Natalia,Bełdowski,Piotr,Weber,Piotr,Yuvan,Steven, Kruszewska (Creator)

Institution

East Carolina University (ECU )

Web Site: http://www.ecu.edu/lib/

Abstract: Molecular dynamics simulations have been performed for a model aqueous solution ofmucin. As mucin is a central part of lubricin, a key component of synovial fluid, we investigate itsability to form cross-linked networks. Such network formation could be of major importance forthe viscoelastic properties of the soft-matter system and crucial for understanding the lubricationmechanism in articular cartilage. Thus, the inter- and intra-molecular interaction energies between theresidues of mucin are analyzed. The results indicate that the mucin concentration significantly impactsits cross-linking behavior. Between 160 g/L and 214 g/L, there seems to be a critical concentrationabove which crowding begins to alter intermolecular interactions and their energies. This transitionis 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 samplemean squared displacement and p-variation tests to demonstrate how the statistical nature of thedynamics is likewise altered for different concentrations.

Additional Information

Publication

Other

Language: English

Date: 2019

Keywords

mucin; hydrogen and hydrophobic interactions; biopolymers; molecular dynamics; stochastic models; crowding effect; interaction energies

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