Simulation Studies of Protein Dynamics in Membranes

加州大学欧文分校的道格拉斯·托拜厄斯得到了化学系理论和计算化学项目的支持，分子和细胞生物科学部分子生物物理项目提供了共同资助，以开展膜中蛋白质动力学模拟方法的开发研究。Tobias和他的团队专注于四个项目：(1)细菌视紫红质在紫色膜和磷脂双层中的MD模拟和单粒子动力学研究；(2)通过细菌视紫红质的简正模式分析研究膜中的集体动力学；(3)比较前两个项目关于细菌视紫红质和麦芽糖结合蛋白(一种可溶性蛋白质)的结果；以及(4)开发一种使用弹性网络模型对膜蛋白进行新型简正模式分析的方法。正确的蛋白质功能需要蛋白质大分子在广泛的时间和长度范围内运动。温度和溶剂环境是水和脂肪样脂分子的组合，影响这些分子的动态运动。支持的工作是揭示这些复杂分子的细节，并开发新的计算技术来模拟它们的运动。它通过揭示生物系统功能的洞察力，以及托拜厄斯和他的学生在跨学科环境中的工作，产生了更广泛的影响。该小组与跨部门的TEMPO小组有关，该小组聚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，所有这些都在加州大学欧文分校。

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.