Coarse-grained Monte Carlo simulations of mucus: structure, dynamics, and thermodynamics.

ABSTRACT: A simple coarse-grained model of mucus structure and dynamics is proposed and evaluated. The model is based on simple cubic, face-centered lattice representation. Mucins are simulated as lattice chains in which each bead of the model chains represents a mucin domain, equivalent to its Kuhn segment. The remaining lattice sites are considered to be occupied by the solvent. Model mucins consist of three types of domains: polar (glycosylated central segments), hydrophobic, and cysteine-rich, located at the terminal part of the mucin chains. The sequence of these domains mimics the sequence of real mucins. Static and dynamic properties of the system were studied by means of Monte Carlo dynamics. It was shown that the model system undergoes sol-gel transition and that the interactions between hy

SUBMITTER: Gniewek P 

PROVIDER: S-EPMC2998598 | biostudies-literature | 2010 Dec

REPOSITORIES: biostudies-literature