COMPARATIVE MODELING USING CRYOEM CONSTRAINTS

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。子项目及 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。 我们与加州大学旧金山分校Andrej Sali博士的团队的合作反映了我们正在努力最大限度地利用从冷冻EM密度图中获得的结构信息。最新的工作重点是迭代建模过程的开发，该过程在低温EM密度图的背景下探索对齐空间。在这样的工作中，可以制作和选择更精确的模型。从这些早期的演示，我们已经组成了一个计划，以提高模型的准确性，更紧密地耦合模型建设在MODELLER的cryo-EM密度图，并扩展建模的约束，包括二级结构的密度图中注释的功能。 这里的挑战在于集成多种类型的数据以及集成用于结构确定、分析和建模的多个软件包。

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. Our collaboration with Dr. Andrej Sali's group at UCSF reflects ongoing efforts to maximize the structural information obtained from cryo-EM density maps. The latest work focuses on the development of an iterative modeling process that explores alignment space in the context of the cryo-EM density map. In such work, more accurate models can be made and selected for. From these early demonstrations, we have composed a plan to increase model accuracy by more tightly coupling model building in MODELLER to the cryo-EM density maps and extending the modeling constraints to include secondary structure features annotated in the density map. The challenge here is in the integration of multiple types of data as well as in the integration of multiple software packages for structure determination, analysis and modeling.