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

这个子项目是许多研究子项目中的一个 由NIH/NCRR资助的中心赠款提供的资源。子项目和 研究者（PI）可能从另一个NIH来源获得了主要资金， 因此可以在其他CRISP条目中表示。所列机构为 研究中心，而研究中心不一定是研究者所在的机构。 冷冻电镜是新兴的一个主要工具，不仅为结构信息的说明，但也为检查的动力学性质的超分子组装。为了补充EM的新信息，使用现有的X射线数据来构建原子模型是很诱人的。由于大型组件经常经历大的功能重排，可用的X射线结构的构象可能不对应于低温EM数据中明显的构象。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方向，而且还必须考虑构象重排。然而，目前的方法以特定的方式使分子变形。因此，我们引入了一种新的方法，用于将高分辨率结构定量柔性对接到EM大分子复合物的低分辨率地图中，该方法考虑到生物系统的构象灵活性。

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.