Biological Magnetic Resonance Data Bank

生物磁共振数据库

基本信息

批准号：
10714470
负责人：
JEFFREY C HOCH
金额：
$ 75.18万
依托单位：
UNIVERSITY OF CONNECTICUT SCH OF MED/DNT
依托单位国家：
美国
项目类别：
财政年份：
2023
资助国家：
美国
起止时间：
2023-09-20 至 2028-06-30
项目状态：
未结题

来源：
https://reporter.nih.gov/project-details/10714470
关键词：
Address Ally Architecture Archives Binding Bioinformatics Biological Biological Markers Biomedical Research Biomolecular Nuclear Magnetic Resonance Chemicals Collaborations Communities Complex Complex Mixtures Computer software Data Data Set Databases Deposition Development Development Plans Disease Ensure Environment Europe Extensible Markup Language FAIR principles Fostering Funding Growth Health Services Accessibility Hybrids Improve Access International Japan Joints Journals Ligands Magnetic Resonance Magnetic Resonance Spectroscopy Maintenance Metadata Modernization Molecular Molecular Conformation Molecular Structure NMR Spectroscopy Natural Products Nuclear Magnetic Resonance Nucleic Acids Peer Review Pharmaceutical Preparations Population Productivity Protein Dynamics Proteins PubChem Published Comment Relaxation Reporting Research Resource Development Resources Retrieval Role Service delivery model Software Tools System Technology Therapeutic Time Validation archived data biological systems chemical property collaboratory community engagement community planning data archive data exchange data modeling data repository data resource data standards data submission diverse data drug discovery experimental study federated data flexibility improved insight member metabolomics molecular dynamics novel strategies nucleic acid structure operation peer support programs protein data bank protein structure repository response screening simulation small molecule solid state nuclear magnetic resonance structural biology three dimensional structure tool

项目摘要

The Biological Magnetic Resonance Data Bank (BMRB) is the unique worldwide resource that provides free access to the wealth of information on biomolecules derived from nuclear magnetic resonance (NMR) spectroscopy. As a member of the Worldwide Protein Data Bank (wwPDB), BMRB has close ties with the three other wwPDB partners: the Research Collaboratory for Structural Bioinformatics (RCSB), the Protein Data Bank in Europe (PDBe), and the Protein Data Bank of Japan (PDBj). In its role in the wwPDB, BMRB is the designated archive for all NMR-related experimental data, implementation of standards for NMR data types, and development and maintenance of software for data deposition and validation. These NMR experimental data underlie the three-dimensional structures and conformations of many proteins and nucleic acids and provide important insights into their dynamics, chemical properties, and molecular interactions. NMR is also useful for characterizing biomolecular interactions, with applications to drug discovery, and in quantifying the components of complex mixtures of biomolecules, including metabolites and natural products. BMRB maintains an open architecture and a defined and flexible data model that makes it possible to respond rapidly to changes in standards for data exchange and to the steady advances in NMR technology (greater variety of archived data and increasingly detailed associated metadata). Data archived at BMRB include primary data sets (time-domain data), and derived results such as chemical shifts, peak intensities, scalar couplings, dipolar couplings, and relaxation and cross-relaxation rates. BMRB integrates these NMR data into a unified, global, molecular database of general utility to the broad scientific community. The growing volume and diversity of data available from BMRB are catalyzing transformative scientific applications, such as the determination of protein structure and dynamics directly from chemical shifts. BMRB and its collaborators develop improved software tools for integrating the retrieval, analysis, and display of NMR data in the context of molecular structure and conformation. The funds requested will enable BMRB to streamline operations, enhance sustainability, expand the diversity and level of coverage of biomolecular NMR data in response to community needs, and improve the findability, accessibility, interoperability, and reusability (FAIR) aspects of the archive. Operational efficiencies in verifying, reformatting, archiving, and distribution of new data, and continued productive interaction with users and creators of biomolecular NMR data is expected to increase the impact of the archive, and to facilitate collaboration with databanks specializing in related information so that useful connections are established.

生物磁共振数据库 (BMRB) 是独一无二的全球资源，免费提供获取来自核磁共振 (NMR) 的生物分子的丰富信息光谱学。作为世界蛋白质数据库（wwPDB）的成员，BMRB与三者有着密切的联系其他 wwPDB 合作伙伴：结构生物信息学研究合作实验室 (RCSB)、蛋白质数据库欧洲（PDBe）和日本蛋白质数据库（PDBj）。就其在 wwPDB 中的作用而言，BMRB 是指定的所有 NMR 相关实验数据的存档、NMR 数据类型标准的实施，以及开发和维护数据沉积和验证软件。这些NMR实验数据是许多蛋白质和核酸的三维结构和构象的基础，并提供对它们的动力学、化学性质和分子相互作用的重要见解。核磁共振也可用于表征生物分子相互作用，应用于药物发现以及量化成分生物分子的复杂混合物，包括代谢物和天然产物。 BMRB 保持开放架构和定义的、灵活的数据模型，使快速响应环境变化成为可能数据交换标准以及 NMR 技术的稳步进步（更多种类的存档数据）以及越来越详细的相关元数据）。 BMRB 存档的数据包括主要数据集（时域数据），以及导出的结果，例如化学位移、峰值强度、标量耦合、偶极耦合和弛豫率和交叉弛豫率。 BMRB 将这些 NMR 数据整合到一个统一的、全球性的分子数据库中对广大科学界具有通用性的数据库。可用数据的数量和多样性不断增长 BMRB 正在催化变革性的科学应用，例如蛋白质结构的测定和直接来自化学位移的动力学。 BMRB 及其合作者开发了改进的软件工具将 NMR 数据的检索、分析和显示集成到分子结构和构象。所请求的资金将使 BMRB 能够简化运营、增强可持续性、扩大生物分子核磁共振数据的多样性和覆盖水平，以满足社区需求，并提高档案的可查找性、可访问性、互操作性和可重用性 (FAIR) 方面。运营效率验证、重新格式化、归档和分发新数据，并与用户持续进行富有成效的交互生物分子 NMR 数据的创建者预计将增加档案的影响力，并促进与专门研究相关信息的数据库合作，以便建立有用的联系。