Kruszewska, NataliaBełdowski, PiotrWeber, PiotrYuvan, StevenDrechny, MarcinKosmieja, Marcin2020-04-132020-04-132019-09-06http://hdl.handle.net/10342/8088Molecular 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.mucin; hydrogen and hydrophobic interactions; biopolymers; molecular dynamics; stochastic models; crowding effect; interaction energiesArticle10.3390/en12183448