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Biophys J. 2012 Jan 18;102(2):195-200. doi: 10.1016/j.bpj.2011.11.4010.

Coarse-grained modeling of mucus barrier properties.

Author information

  • 1Laboratory of Theory of Biopolymers, Faculty of Chemistry, University of Warsaw, Warsaw, Poland.

Abstract

We designed a simple coarse-grained model of the glycocalyx layer, or adhesive mucus layer (AML), covered by mucus gel (luminal mucus layer) using a polymer lattice model and stochastic sampling (replica exchange Monte Carlo) for canonical ensemble simulations. We assumed that mucin MUC16 is responsible for the structural properties of the AML. Other mucins that are much smaller in size and less relevant for layer structure formation were not included. We further assumed that the system was in quasi-equilibrium. For systems with surface coverage and concentrations of model mucins mimicking physiological conditions, we determined the equilibrium distribution of inert nanoparticles within the mucus layers using an efficient replica exchange Monte Carlo sampling procedure. The results show that the two mucus layers penetrate each other only marginally, and the bilayer imposes a strong barrier for nanoparticles, with the AML layer playing a crucial role in the mucus barrier.

Copyright © 2012 Biophysical Society. Published by Elsevier Inc. All rights reserved.

PMID:
22339855
[PubMed - indexed for MEDLINE]
PMCID:
PMC3260744
Free PMC Article

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