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（Michael Rubinstein）获得了理论与计算化学项目的奖励，他的研究正在开发一种肺气道表面层（ASL）的分子模型，该模型可以保护人体免受吸入物质的伤害。本研究将标度理论、计算机模拟和自洽场计算相结合，开发了一套预测工具来描述ASL的各种特性。该理论的主要成分是两种粘蛋白的粗粒度分子模型。第一种是凝胶型粘蛋白，通过结合PI最近的聚电解质和缔合聚合物溶液理论，将其建模为每条链上具有许多缔合结构域的高电荷分子刷。第二种类型的分子，具有跨膜结构域的粘蛋白，用一端具有对细胞膜具有强吸引力的基团的聚电解质分子刷来表示。这项工作是与北卡罗来纳大学的囊性纤维化中心合作进行的，有望揭示健康和患病气道清除的机制。

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.