Molecular Model of Airway Surface Layer

北卡罗来纳大学教堂山分校的迈克尔·鲁宾斯坦得到了理论和计算化学计划颁发的奖项的支持，该计划正在开发一种保护身体免受吸入物质影响的肺呼吸道表层(ASL)的分子模型。这项研究结合了标度理论、计算机模拟和自洽场计算，开发了一套预测工具来描述ASL的各种性质。该理论的主要成分是两种粘蛋白的粗粒度分子模型。第一种类型，凝胶形成粘蛋白，通过结合PI最新的聚电解质理论和缔合聚合物的溶液，被模拟为每条链具有许多缔合结构域的高电荷分子刷。第二类分子是具有跨膜结构域的粘蛋白，它由聚电解质分子刷代表，分子刷的一端有一个对细胞膜有很强吸引力的基团。这项研究是与北卡罗来纳大学的囊性纤维化中心合作进行的，预计将揭示健康和疾病呼吸道清除所涉及的机制。

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.