NMFF - A NEW PROGRAM FOR FLEXIBLE FITTING OF ATOMIC STRUCTURES INTO EM MAPS

NMFF - 将原子结构灵活拟合到电磁图的新程序

• 批准号: 7957343
• 负责人: CHARLES L BROOKS
• 金额: $ 2.74万
• 依托单位: UNIVERSITY OF MICHIGAN AT ANN ARBOR
• 依托单位国家: 美国
• 财政年份: 2009
• 资助国家: 美国
• 起止时间: 2009-09-01 至 2010-08-31
• 项目状态: 已结题
• 来源: https://reporter.nih.gov/project-details/7957343
• 关键词: Accounting; Complement; Computer Retrieval of Information on Scientific Projects Database; DNA Sequence Rearrangement; Data; Docking; Funding; Grant; Institution; Macromolecular Complexes; Maps; Methods; Modeling; Molecular Conformation; Property; Research; Research Personnel; Resolution; Resources; Roentgen Rays; Source; Structure; United States National Institutes of Health; biological systems; flexibility; multi-scale modeling; novel; programs; structural biology; tool

This subproject is one of many research subprojects utilizing the resources provided by a Center grant funded by NIH/NCRR. The subproject and investigator (PI) may have received primary funding from another NIH source, and thus could be represented in other CRISP entries. The institution listed is for the Center, which is not necessarily the institution for the investigator. Cryo-EM is emerging as a primary tool not only for the elucidation of structural information but also for the examination of dynamical properties of supramolecular assemblies. To complement emerging information from EM, it is tempting to use existing X-ray data to construct atomic models. As large assemblies often undergo large functional rearrangements, the conformations of the available X-ray structures may not correspond to the conformation apparent in the cryo-EM data. In such cases, the fitting can be rather complicated, since not only the correct orientation needs to be found but conformational rearrangements must also be considered. However, current approaches deform the molecule in an ad-hoc way. Therefore, we have introduced a novel method for the quantitative flexible docking of a high-resolution structure into low-resolution maps of macromolecular complexes from EM that takes into account the conformational flexibility of biological systems.

这个子项目是许多研究子项目中利用 资源由NIH/NCRR资助的中心拨款提供。子项目和 调查员(PI)可能从NIH的另一个来源获得了主要资金， 并因此可以在其他清晰的条目中表示。列出的机构是 该中心不一定是调查人员的机构。 低温电子显微镜不仅是解释结构信息的主要工具，也是研究超分子组装的动力学性质的主要工具。为了补充来自EM的新兴信息，使用现有的X射线数据来构建原子模型是很有诱惑力的。由于大的组装体经常经历大的功能重排，可用的X射线结构的构象可能与低温电子显微镜数据中显示的构象不对应。在这种情况下，拟合可能相当复杂，因为不仅需要找到正确的取向，还必须考虑构象重排。然而，目前的方法以一种特别的方式使分子变形。因此，我们引入了一种新的方法，考虑到生物体系的构象灵活性，将高分辨结构定量地灵活对接到来自EM的低分辨大分子络合物图谱中。