MODELING USING SMALL-ANGLE X-RAY SCATTERING DATA

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。 小角X射线散射(SAXS)提供了有关分子和组件形状的信息。形状信息是有限的，仅仅是散射强度作为所有分子取向上平均角度的函数。但在类似天然液体的条件下探测形状的能力，以及快速数据采集、简单的样品制备和条件(pH、离子、药物、温度)的控制，使其成为研究结构和动力学的强大技术。SAXS资料的解释是该技术应用的主要难点。这个项目开发了一个软件，利用加州大学旧金山分校的交互式可视化软件探索原子模型和SAXS轮廓之间的一致性程度。交互式可视化非常适合于分析这些数据，因为可以在几秒钟内从分子模型计算出散射分布，并将其与实验结果进行比较，以探索SAXS数据固有的模糊性。

This subproject is one of many research subprojects utilizing the resources provided by a Center grant funded by NIH/NCRR. 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. 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.