Michael Rubinstein of the University of North Carolina at Chapel Hill is supported by an award from the Theoretical and Computational Chemistry program for research which is developing a molecular model of the lung airway surface layer (ASL) which protects the body from inhaled substances. This research involves the combination of scaling theory, computer simulations, and self consistent field calculations to develop a set of predictive tools to describe various properties of the ASL. The main ingredients of the theory are coarse grained molecular models of two types of mucins. The first type, gel-forming mucins, are being modeled as a highly charged molecular brush with many associating domains per chain by combining the PI's recent theories of polyelectrolytes and solutions of associating polymers. Molecules of the second type, mucins with transmembrane domains, are being represented by polyelectrolyte molecular brushes with a group at one end that has a strong attraction to the cell membrane. The work is being carried out in collaboration with the Cystic Fibrosis Center at the University of North Carolina, and is expected to uncover the mechanisms involved in both healthy and diseased airway clearance.
