CAREER: Use of Atomic-Level Models to Study Lipid Bilayer Membranes and to Enhance Undergraduate Teaching

生物膜在生理相关的液晶相中具有固有的异质性和无序性，因此难以通过实验获得原子水平的结构数据。在这个项目中，分子动力学模拟将在含有多种磷脂、小溶质、非离子表面活性剂和多肽的膜上进行。这些模拟将补充现有的核磁共振实验数据。具体来说，许多分析将提取双分子层特性，这有助于解释脂质和脂质-溶质相互作用的实验数据，以及将脂质与洗涤剂、小溶质、膜结合肽和跨膜蛋白结合在一起的复杂膜。本研究将广泛涉及本科生作为同事。除了测试模拟方法、进行模拟和分析/解释模拟结果外，学生们还将向校园社区以及国家和地区科学会议展示他们的结果。这些演讲将为他们作为科学研究人员的职业生涯做好准备，并将为未来的科学专业学生展示令人兴奋的机会。通过在化学课程中使用的分子模拟练习的发展，以及“p-chem作品集”的使用，将进一步加强本科教育。这个职业发展计划包括一个综合的研究和教学计划，围绕着使用分子动力学计算机模拟来探测脂质双分子层膜的结构和动力学。该研究项目将通过分子建模技术从研究实验室转移到沃巴什学院的化学课程，以及通过在学年和夏季向众多学生提供的研究实习，对本科教学产生重大影响。

FELLER0091508Biological membranes are inherently heterogeneous and disordered in the physiologically relevant liquid-crystalline phase, thus atomic-level structural data is difficult to obtain experimentally. In this project, molecular dynamics simulations will be carried out on membranes containing a variety of phospholipids, as well as small solutes, nonionic surfactants, and peptides. These simulations will complement the existing body of experimental data from NMR. Specifically, many of the analyses will extract bilayer properties that aid in the interpretation of experimental data on lipid and lipid-solute interactions, and on complex membranes incorporating lipids with detergents, small solutes, membrane-bound peptides, and trans-membrane proteins. This research will extensively involve undergraduate students as co-workers. In addition to testing simulation methods, carrying out simulations, and analyzing/interpreting simulation results, students will present their results to the campus community and national and regional scientific meetings. These presentations will prepare them for careers as scientific researchers and will demonstrate exciting opportunities available to prospective science majors. Additional enhancement of undergraduate education will come through the development of molecular modeling exercises that can be utilized throughout the chemistry curriculum, and the use of "p-chem portfolios".This career development plan includes an integrated program of research and teaching centered around the use of molecular dynamics computer simulation to probe the structure and dynamics of lipid bilayer membranes. This research program will have significant impact on undergraduate instruction through the transfer of molecular modeling techniques from the research laboratory to the chemistry curriculum at Wabash College, as well as via the research internships that will be available to numerous students during the academic year and summer.