VISUALIZING SYMMETRIC MOLECULAR MODELS AT THE PROTEIN DATA BANK

在蛋白质数据库中可视化对称分子模型

• 批准号: 7723544
• 负责人: THOMAS GODDARD
• 金额: $ 1.54万
• 依托单位: UNIVERSITY OF CALIFORNIA, SAN FRANCISCO
• 依托单位国家: 美国
• 财政年份: 2008
• 资助国家: 美国
• 起止时间: 2008-07-01 至 2009-06-30
• 项目状态: 已结题
• 来源: https://reporter.nih.gov/project-details/7723544
• 关键词: Capsid; Complex; Computer Retrieval of Information on Scientific Projects Database; Computer software; Data; Databases; Detection; Funding; Grant; Imagery; Institution; Modeling; Molecular Structure; Protein Subunits; Proteins; Research; Research Personnel; Resources; Source; System; To specify; United States National Institutes of Health; Virus; Writing; X-Ray Diffraction; molecular assembly/self assembly; molecular modeling; software development; tool

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. This project develops software for the Protein Data Bank for visualizing and validating structures of molecular complexes containing tens to thousands of molecules. The initial aim of the project was to correct errors in the symmetry matrices used to specify virus capsid assemblies. The symmetry specifications in Protein Data Bank virus models used a variety of undocumented coordinate systems and omitted data or include incorrect symmetries, mistakes that were difficult to catch because no readily available tools used that information. Software has been written to view the molecular assemblies using the symmetry information in PDB files and also to detect and display severe clashes between protein subunits of such models that may indicate incorrect symmetry. The capabilities have been extended to validate crystallographic symmetry that describes the packing of biomolecules in crystals used for xray diffraction. Refinements to the symmetry visualization and clash detection are ongoing.

该副本是利用众多研究子项目之一 由NIH/NCRR资助的中心赠款提供的资源。子弹和 调查员（PI）可能已经从其他NIH来源获得了主要资金， 因此可以在其他清晰的条目中代表。列出的机构是 对于中心，这不一定是调查员的机构。 该项目为蛋白质数据库开发软件，用于可视化和验证包含数十万个分子的分子复合物的结构。 该项目的最初目的是纠正用于指定病毒衣壳组件的对称矩阵中的错误。 蛋白质数据库病毒模型中的对称规范使用了各种无证件的坐标系并省略了数据，或者包括不正确的对称性，难以捕获的错误，因为没有随时可用的工具使用了该信息。已经编写了软件以使用PDB文件中的对称信息来查看分子组件，并在此类模型的蛋白质亚基之间检测并显示出严重的冲突，这些模型可能表明对称性不正确。 该功能已扩展以验证晶体学对称性，该晶体对称性描述了用于X射线衍射的晶体中生物分子的包装。 对称性可视化和冲突检测的改进正在进行中。