Coarse-Grained Modeling of Mucus Barrier Properties

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Coarse-Grained Modeling of Mucus Barrier Properties Pawel Gniewek, Andrzej Kolinski Biophysical Journal Volume 102, Issue 2, Pages 195-200 (January 2012) DOI: 10.1016/j.bpj.2011.11.4010 Copyright © 2012 Biophysical Society Terms and Conditions

Figure 1 Elementary moves employed in the stochastic dynamics of model mucin chains. Biophysical Journal 2012 102, 195-200DOI: (10.1016/j.bpj.2011.11.4010) Copyright © 2012 Biophysical Society Terms and Conditions

Figure 2 Snapshot from REMC simulations of the mucus/nanoparticles system. Black: nanoparticles. Purple and blue: MUC16 A and B domains, respectively. Red and green: polar and hydrophobic domains of LML mucins, respectively. Biophysical Journal 2012 102, 195-200DOI: (10.1016/j.bpj.2011.11.4010) Copyright © 2012 Biophysical Society Terms and Conditions

Figure 3 Distributions of the end-to-end vectors of the MUC16 brush for various surface densities of the anchor M domains. Biophysical Journal 2012 102, 195-200DOI: (10.1016/j.bpj.2011.11.4010) Copyright © 2012 Biophysical Society Terms and Conditions

Figure 4 Distribution of A domains (purple), B domains (blue), and nanoparticles (black) for the AML layer (not covered by the gel layer) for the system with surface coverage equal to 0.05. For better readability, the scale for nanoparticle distribution is given at the right-hand side of the plot. Biophysical Journal 2012 102, 195-200DOI: (10.1016/j.bpj.2011.11.4010) Copyright © 2012 Biophysical Society Terms and Conditions

Figure 5 Distribution of nanoparticles density for the AML layer (not covered by the gel layer) for various surface coverage. The leftmost points of distributions correspond to nanoparticles. touching the membrane surface. Biophysical Journal 2012 102, 195-200DOI: (10.1016/j.bpj.2011.11.4010) Copyright © 2012 Biophysical Society Terms and Conditions

Figure 6 (A) Distribution of MUC16 segments and across the AML/LML mucus layer (for better readability, the scale for nanoparticle distribution is given at the right-hand side of the plot). (B) The corresponding distribution of the gel mucins. Biophysical Journal 2012 102, 195-200DOI: (10.1016/j.bpj.2011.11.4010) Copyright © 2012 Biophysical Society Terms and Conditions

Figure 7 Density profiles of the MUC16 B domains in the presence and absence of LML. Biophysical Journal 2012 102, 195-200DOI: (10.1016/j.bpj.2011.11.4010) Copyright © 2012 Biophysical Society Terms and Conditions