MODELING USING SMALL-ANGLE X-RAY SCATTERING DATA

这个子项目是许多利用资源的研究子项目之一 由NIH/NCRR资助的中心拨款提供。子项目的主要支持 而子项目的主要调查员可能是由其他来源提供的， 包括其它NIH来源。 列出的子项目总成本可能 代表子项目使用的中心基础设施的估计数量， 而不是由NCRR赠款提供给子项目或子项目工作人员的直接资金。 小角X射线散射（SAXS）提供有关分子和组装体形状的信息。形状信息是有限的，仅仅是散射强度作为在所有分子取向上平均的角度的函数。但是，在天然液体条件下探测形状的能力，快速的数据采集，简单的样品制备和条件控制（pH值，离子，药物，温度）使其成为研究结构和动力学的强大技术。SAXS数据的解释是使用该技术的主要困难。该项目开发软件，探索原子模型和SAXS配置文件之间的协议程度使用交互式UCSF嵌合体可视化软件。交互式可视化非常适合分析这些数据，因为散射分布可以在几秒钟内从分子模型计算出来，并与实验结果进行比较，以探索SAXS数据中固有的模糊性。

This subproject is one of many research subprojects utilizing the resources provided by a Center grant funded by NIH/NCRR. Primary support for the subproject and the subproject's principal investigator may have been provided by other sources, including other NIH sources. The Total Cost listed for the subproject likely represents the estimated amount of Center infrastructure utilized by the subproject, not direct funding provided by the NCRR grant to the subproject or subproject staff. Small-angle x-ray scattering (SAXS) provides information about the shapes of molecules and assemblies. The shape information is limited, being just scattering intensity as a function of angle averaged over all molecule orientations. But the ability to probe the shape in native-like liquid conditions, with quick data acquisition, simple sample preparation, and control of conditions (pH, ions, drugs, temperature) makes this a powerful technique to study structure and dynamics. Interpretation of SAXS data is the main difficulty in using this technique. This project develops software to explore the degree of agreement between atomic models and SAXS profiles using the interactive UCSF Chimera visualization software. Interactive visualization is well-suited for analysis of this data because scattering profiles can be calculated from molecular models in seconds and compared to experimental results to explore the ambiguity inherent in SAXS data.