RUI: Atomistic Modeling of Membrane Proteins

RUI：膜蛋白的原子建模

• 批准号: 1516975
• 负责人: Scott Feller
• 金额: $ 51.15万
• 依托单位: Wabash College
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2015
• 资助国家: 美国
• 起止时间: 2015-06-15 至 2020-05-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1516975&HistoricalAwards=false
• 关键词: RUI; Atomistic; Modeling; Membrane; Proteins

Title: RUI: Atomistic Modeling of Membrane ProteinsMany proteins carry out their function within the environment of the cellular membrane. In this project, the investigator will use computer modeling to examine the effect of lipids on the structure and interactions of proteins contained within the cellular membrane. The membrane protein that will be the focus of this work is Rhodopsin, the protein involved in the first steps of the vision process and one that serves as a model for an important class of membrane proteins. Undergraduate students will be trained in this project. In addition to learning computer simulation methods, 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.The primary research tool for this investigation is molecular dynamics (MD) computer simulation. Specific projects include: (1) studies of lipid mediated protein-protein interaction as a function of lipid type with a focus on polyunsaturation, (2) characterization of the annulus of lipids associated with transmembrane proteins in terms of structural, dynamic, and thermodynamic parameters, (3) investigation of retinal-opsin interactions as a function of the Rhodopsin photocycle to understand the extent of reciprocal control between protein and ligand, and (4) refinement of the CHARMM force field for modified retinal ligands to support investigations of their role as agonists. This project is jointly funded by the Molecular Biophysics Cluster in the Division of Molecular and Cellular Biosciences in the Directorate for Biological Sciences and the Chemical Theory, Models and Computational Methods Program in the Division of Chemistry in the Directorate of Mathematical and Physical Sciences.

标题：RUI：膜蛋白的原子模型许多蛋白质在细胞膜的环境中发挥其功能。在这个项目中，研究人员将使用计算机建模来研究脂质对细胞膜内蛋白质结构和相互作用的影响。将成为这项工作重点的膜蛋白是视紫红质，该蛋白参与视觉过程的第一步，并且是一类重要的膜蛋白的模型。本科生将在该项目中接受培训。除了学习计算机模拟方法外，学生还将向校园社区以及国家和区域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。这项调查的主要研究工具是分子动力学（MD）计算机模拟。具体项目包括：（1）作为脂质类型的函数的脂质介导的蛋白质-蛋白质相互作用的研究，重点是多不饱和度，（2）在结构、动力学和热力学参数方面表征与跨膜蛋白相关的脂质环，（3）作为视紫红质光循环的函数的视黄酸-视蛋白相互作用的研究，以了解蛋白质和配体之间相互控制的程度，和（4）改进修饰的视网膜配体的CHARMM力场以支持它们作为激动剂的作用的研究。该项目由生物科学理事会分子和细胞生物科学部的分子生物物理学小组和数学和物理科学理事会化学部的化学理论，模型和计算方法计划共同资助。