Molecular simulations of mixed-lipid bilayers

混合脂质双层的分子模拟

• 批准号: 0911285
• 负责人: James Kindt
• 金额: $ 38.77万
• 依托单位: Emory University
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2009
• 资助国家: 美国
• 起止时间: 2009-07-01 至 2013-01-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0911285&HistoricalAwards=false
• 关键词: Molecular; simulations; mixed; lipid; bilayers

James Kindt of Emory University is supported by an award from the Theoretical and Computational Chemistry program to develop efficient computational methods to study the distributions of lipid mixtures. Conventional molecular dynamics (MD) methods converge far too slowly in these systems. These novel methods, which introduce Monte Carlo mutation steps into MD trajectories within the semi-grand canonical ensemble, also yield insight into mixing thermodynamics and phase equilibria. These methods are being applied to a variety of systems of increasing complexity.The ultimate goal of the research is an increased understanding of the structure and function of biomembranes. Undergraduates are actively involved in these research project. Members of the Kindt research group produce short videos based on their simulations and upload them to You Tube and Teacher Tube. Software based on these new simulation methods have made available to the research community in the freely available Gromacs molecular dynamics package.

埃默里大学的James Kindt获得了理论和计算化学计划的奖项，以开发有效的计算方法来研究脂质混合物的分布。传统的分子动力学（MD）方法在这些系统中收敛太慢。 这些新的方法，引入蒙特卡罗突变步骤到MD轨迹内的半巨正则系综，也产生洞察混合热力学和相平衡。这些方法正被应用于越来越复杂的各种系统。研究的最终目标是增加对生物膜结构和功能的理解。 大学生积极参与这些研究项目。Kindt研究小组的成员根据他们的模拟制作短视频，并上传到You Tube和Teacher Tube。基于这些新的模拟方法的软件已经在免费提供的Gromacs分子动力学软件包中提供给研究界。