MODELING USING SMALL-ANGLE X-RAY SCATTERING DATA

使用小角度 X 射线散射数据进行建模

• 批准号: 8170563
• 负责人: THOMAS GODDARD
• 金额: $ 2.66万
• 依托单位: UNIVERSITY OF CALIFORNIA, SAN FRANCISCO
• 依托单位国家: 美国
• 财政年份: 2010
• 资助国家: 美国
• 起止时间: 2010-07-01 至 2011-06-30
• 项目状态: 已结题
• 来源: https://reporter.nih.gov/project-details/8170563
• 关键词: Agreement; Chimera organism; Computer Retrieval of Information on Scientific Projects Database; Data; Data Analyses; Funding; Grant; Imagery; Institution; Ions; Liquid substance; Modeling; Molecular Models; Pharmaceutical Preparations; Preparation; Research; Research Personnel; Resources; Sampling; Shapes; Source; Structure; Techniques; Temperature; United States National Institutes of Health; Visualization software; data acquisition; molecular modeling; software development

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.

该子项目是利用该技术的众多研究子项目之一 资源由 NIH/NCRR 资助的中心拨款提供。子项目和 研究者 (PI) 可能已从 NIH 的另一个来源获得主要资金， 因此可以在其他 CRISP 条目中表示。列出的机构是 对于中心来说，它不一定是研究者的机构。 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，只是散射强度作为所有分子方向平均角度的函数。但是，能够在类似天然的液体条件下探测形状，并具有快速数据采集、简单的样品制备和条件（pH、离子、药物、温度）控制，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，使用交互式 UCSF Chimera 可视化软件来探索原子模型和 SAXS 配置文件之间的一致性程度。交互式可视化非常适合分析这些数据，因为可以在几秒钟内根据分子模型计算出散射剖面，并将其与实验结果进行比较，以探索 SAXS 数据固有的模糊性。