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: 8363623
• 负责人: THOMAS GODDARD
• 金额: $ 2.79万
• 依托单位: UNIVERSITY OF CALIFORNIA, SAN FRANCISCO
• 依托单位国家: 美国
• 财政年份: 2011
• 资助国家: 美国
• 起止时间: 2011-07-01 至 2012-06-30
• 项目状态: 已结题
• 来源: https://reporter.nih.gov/project-details/8363623
• 关键词: Agreement; Chimera organism; Data; Data Analyses; Funding; Grant; Imagery; Informatics; Ions; Liquid substance; Modeling; Molecular Models; National Center for Research Resources; Pharmaceutical Preparations; Preparation; Principal Investigator; Research; Research Infrastructure; Resources; Roentgen Rays; Sampling; Shapes; Source; Structure; Techniques; Temperature; United States National Institutes of Health; Visualization software; biocomputing; cost; 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. 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.

这个子项目是利用资源的许多研究子项目之一。 由NIH/NCRR资助的中心拨款提供。对子项目的主要支持 子项目的首席调查员可能是由其他来源提供的， 包括美国国立卫生研究院的其他来源。为子项目列出的总成本可能 表示该子项目使用的中心基础设施的估计数量， 不是由NCRR赠款提供给次级项目或次级项目工作人员的直接资金。 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。