RUI: Exploring Lipid Interactions Using Atomistic Models

计算机模拟方法将用于研究细胞膜模型内相互作用的原子水平细节。例如，膜蛋白和构成膜的大部分的磷脂之间的相互作用将被检查，特别感兴趣的是，这些相互作用是如何由脂质的类型决定的。研究的一个重要系统将是含有视紫红质蛋白质的膜，视紫红质蛋白质的活化是视觉过程中的关键第一步，而多不饱和磷脂在以前的实验研究中已被确定为视力发展的关键。研究中的模型系统也将扩大到包括其他潜在的重要膜成分，如胆固醇和α-生育酚（维生素E）。在这个项目中进行的计算研究是由实验学家同事在实验室中的具体观察所激发的，他们每个人都将积极参与这个项目。该项目将产生广泛的影响。最直接的影响将是本科生作为合作者通过研究实习发挥的广泛作用，这些实习将在学年和夏季提供给众多学生。除了测试模拟方法，进行模拟，分析/解释模拟结果，学生将展示他们的结果，以校园社区和国家和地区的科学会议。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，并将展示未来科学专业的令人兴奋的机会。该机构的所有理科专业将在本科教学期间通过将分子建模技术从研究实验室转移到化学课程而受到影响。 该项目由分子和细胞生物科学部的分子生物物理学和物理学部的生命系统物理学项目共同支持。

Computer simulation methods will be used to study the atomic level details of interactions within models of cellular membranes. For example, the interactions between membrane proteins and the phospholipids that constitute the majority of the membrane will be examined with particular interest in how these interactions are determined by the type of lipid. An important system for study will be membranes containing the protein rhodopsin, a protein whose activation is the key first step in the vision process, and polyunsaturated phospholipids that have been identified in previous experimental studies as key to the development of visual acuity. The model system under study will also be expanded to include other potentially important membrane constituents such as cholesterol and alpha-tocopherol (vitamin E). The computational studies to be carried out in this project are motivated by specific observations in the laboratories of experimentalist colleagues, each of whom will be actively involved in the project. Substantial broader impacts will result from this project. The most direct impact will be the extensive role played by undergraduate students as co-workers via the research internships that will be available to numerous students during the academic year and summer. In addition to testing simulation methods, carrying out simulations, and analyzing/interpreting simulation results, students will present their results to the campus community and at 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. All science majors at the institution will be impacted during undergraduate instruction through the transfer of molecular modeling techniques from the research laboratory to the chemistry curriculum. This project is jointly supported by Molecular Biophysics in the Division of Molecular and Cellular Biosciences and The Physics of Living Systems Program in the Physics division.