Simulation and theory of molecular and mesoscale structure in mixed bilayers and bicelles

混合双层和双分子层中分子和介观结构的模拟和理论

• 批准号: 0616383
• 负责人: James Kindt
• 金额: $ 39.57万
• 依托单位: Emory University
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2006
• 资助国家: 美国
• 起止时间: 2006-07-01 至 2009-06-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0616383&HistoricalAwards=false
• 关键词: Simulation; theory; molecular; mesoscale; structure

James Kindt of Emory University is supported by an award from the Theoretical and Computational Chemistry program to carry out research on the development of theoretical methods for the study of molecular and mesoscale structure in mixed bilayers and bicelles. The project is partially supported by the Molecular Biophysics program within the Division of Molecular and Cellullar Biosciences. The work continues Kindt's successful efforts under a prior award with a new focus on mixtures of lipids, which are important in real cell membranes. A mixed Monte Carlo/molecular dynamics method, in which random mutation moves, is being used to simulate a thermal distribution of lipid configurations. This is expected to help overcome the problem of time scales in the system, which will be an advance over existing techniques that have not been able to run simulations long enough to watch the lipids diffuse laterally. The PI is also collaborating with an experimentalist in Bordeaux, who is carrying out NMR experiments on mixed lipid systems. The computer code which is being developed during this research will be incorporated into the popular Gromacs molecular dynamics package and made available to other researchers in the field, thus broadening the impact of the work. The PI, who has a history of including undergraduates in his research program, is continuing to do so, incorporating them into the Bordeaux collaboration by participation in an existing summer research abroad program at Emory.

埃默里大学的James Kindt获得了理论与计算化学项目的一项奖励，用于研究混合双分子层和单胞体的分子和中尺度结构的理论方法的发展。该项目由分子和细胞生物科学部的分子生物物理学项目提供部分支持。这项工作延续了Kindt在先前奖项下的成功努力，将新的重点放在脂质混合物上，这在真正的细胞膜中很重要。混合蒙特卡罗/分子动力学方法，其中随机突变移动，被用来模拟脂质构型的热分布。这有望帮助克服系统中的时间尺度问题，这将是现有技术的一个进步，因为现有技术无法运行足够长的模拟来观察脂质横向扩散。PI还与波尔多的一位实验学家合作，他正在对混合脂质系统进行核磁共振实验。在这项研究中正在开发的计算机代码将被纳入流行的Gromacs分子动力学包，并提供给该领域的其他研究人员，从而扩大工作的影响。PI一直有将本科生纳入他的研究项目的历史，他将继续这样做，通过参加埃默里大学现有的暑期海外研究项目，将他们纳入波尔多合作项目。