Simulation Studies of Protein Dynamics in Membranes

膜中蛋白质动力学的模拟研究

• 批准号: 0750175
• 负责人: Douglas Tobias
• 金额: $ 40.77万
• 依托单位: University of California-Irvine
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2008
• 资助国家: 美国
• 起止时间: 2008-03-01 至 2012-02-29
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0750175&HistoricalAwards=false
• 关键词: Simulation; Studies; Protein; Dynamics; Membranes

Douglas Tobias of the University of California Irvine is supported by an award from the Theoretical and Computational Chemistry program within the Division of Chemistry with co-funding provided by the Molecular Biophysics program within the Division of Molecular and Cellular Biosciences to carry out research on the development of simulation methods for protein dynamics in membranes. Tobias and his group are concentrating on four projects: (1) MD simulations and single particle dynamics studies of bacteriorhodpsin in purple membranes and phospholipid bilayers; (2) a study of collective dynamics in membranes through normal mode analyses of bacteriorhodopsin; (3) comparison of the results from the first two projects on bacteriorhodopsin to maltose binding protein, a soluble protein; and (4) the development of a novel normal mode analysis using elastic network models for membrane proteins. Proper protein function requires motion of the protein macromolecule over a wide range of time and length scales. Both temperature and the solvent environment, a combination of water and fat-like lipid molecules, affect the dynamic motion of these molecules. The supported work is revealing details about these complex molecules and developing new computational techniques for simulating their motion. It is having a broader impact both through insights revealed about the functioning of biological systems and through the work of Tobias and his students in an interdisciplinary environment. The group is associated with the interdepartmental TEMPO group which brings together researchers interested in Theory and Experiments on Membrane Protein Organization, the Center for Biomembrane Systems and the Center of Excellence in Theoretical Chemistry, all at UC-Irvine.

加州大学欧文分校的Douglas Tobias获得了化学系理论与计算化学项目的奖励，并获得了分子与细胞生物科学系分子生物物理学项目的共同资助，以开展膜中蛋白质动力学模拟方法的开发研究。托拜厄斯和他的研究小组目前集中在四个项目上：(1)紫色膜和磷脂双层中细菌蛋白的分子动力学模拟和单粒子动力学研究；(2)通过细菌视紫红质的正常模式分析研究膜内的集体动力学；(3)比较前两个项目细菌视紫红质与可溶性蛋白麦芽糖结合蛋白的研究结果；(4)利用膜蛋白弹性网络模型建立了一种新的正态分析方法。适当的蛋白质功能需要蛋白质大分子在大范围的时间和长度尺度上的运动。温度和溶剂环境，水和类脂分子的结合，都会影响这些分子的动态运动。这项支持的工作揭示了这些复杂分子的细节，并开发了新的计算技术来模拟它们的运动。通过对生物系统功能的洞察，以及通过托比亚斯和他的学生在跨学科环境中的工作，它正在产生更广泛的影响。该小组隶属于跨部门TEMPO小组，该小组汇集了对膜蛋白组织理论和实验感兴趣的研究人员，生物膜系统中心和理论化学卓越中心，均位于加州大学欧文分校。