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.

该副本是利用资源的众多研究子项目之一 由NIH/NCRR资助的中心赠款提供。对该子弹的主要支持 而且，副投影的主要研究员可能是其他来源提供的 包括其他NIH来源。 列出的总费用可能 代表subproject使用的中心基础架构的估计量， NCRR赠款不直接向子弹或副本人员提供的直接资金。 小角度X射线散射（SAXS）提供了有关分子和组件形状的信息。形状信息受到限制，只是在所有分子方向上平均的角度散射强度。但是，具有快速数据获取，简单样品制备和控制条件（pH，离子，药物，温度）的快速数据获取，简单的样品制备和控制的能力，使这是研究结构和动态的强大技术。 SAXS数据的解释是使用此技术的主要困难。该项目开发了使用交互式UCSF Chimera可视化软件探索原子模型和SAXS概况之间一致性的软件。交互式可视化非常适合分析该数据，因为可以从分子模型中计算出散射曲线，并与实验结果进行比较以探索SAXS数据中固有的歧义。