The BMRB as an evolving resource for biomolecular structure-function research

描述（由申请人提供）：BioMagResBank （BMRB）是独一无二的全球资源，可免费获取来自核磁共振（NMR）光谱的丰富生物分子信息。这些核磁共振实验数据奠定了许多蛋白质和核酸的三维结构的基础，并为它们的动力学、化学性质和分子相互作用提供了重要的见解。BMRB保持了一个开放的体系结构和一个定义灵活的数据模型，这使得它能够快速响应数据交换标准的变化和NMR技术的稳步发展（更多种类的存档数据和越来越详细的相关元数据）。BMRB保存的数据包括原始数据集和衍生结果，如与三维结构相关的化学位移、耦合和交叉松弛、指定局部动力学的参数、分配给特定位点的pKa值、H-交换率以及构象异质性和分子相互作用的证据。BMRB将这些核磁共振数据整合到一个统一的、全球的、对广泛的科学界通用的大分子结构数据库中。BMRB提供的数据量和多样性的增长正在催化变革性的科学应用，例如直接从化学变化中确定蛋白质结构和动力学。BMRB及其合作者开发了改进的软件工具，用于在分子结构和构象的背景下集成NMR数据的检索、分析和显示。作为世界蛋白质数据库（wwPDB）的成员，BMRB与其他三个wwPDB合作伙伴：结构生物信息学研究合作实验室（RCSB），欧洲蛋白质数据库（PDBe）和日本蛋白质数据库（PDBj）保持密切联系。由BMRB与RCSB合作开发的ADIT-NMR沉积系统负责获取过去一年中带入档案的95%以上的新内容。BMRB与软件工具的开发人员合作，从核磁共振光谱数据中提取信息并验证这些信息。所要求的资金将使BMRB(1)能够验证、重新格式化、存档和分发电子提交的新数据，(2)与生物分子核磁共振数据的用户和创造者保持富有成效的对话，(3)保持和加强BMRB在wwPDB中的作用，(4)与专门研究相关信息的数据库合作，以便创建有用的链接，以及(5)进行互动

DESCRIPTION (provided by applicant): The BioMagResBank (BMRB) is the unique worldwide resource that provides free access to the wealth of information on biomolecules derived from nuclear magnetic resonance (NMR) spectroscopy. These NMR experimental data underlie the three-dimensional structures of many proteins and nucleic acids and provide important insights into their dynamics, chemical properties, and molecular interactions. 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 and derived results, such as chemical shifts, couplings, and cross relaxations associated with three- dimensional structures, parameters that specify local dynamics, pKa values assigned to specific sites, H- exchange rates, and evidence for conformational heterogeneity and molecular interactions. BMRB integrates these NMR data into a unified, global, macromolecular structure database of general utility to the broad scientifi 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. As a member of the World Wide 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). The ADIT-NMR deposition system developed by BMRB in collaboration with the RCSB is responsible for acquiring over 95% of the new content brought into the archive in the past year. BMRB collaborates with developers of software tools for extracting information from NMR spectral data and for validating this information. The funds requested will enable BMRB (1) to verify, reformat, archive, and distribute new data submitted electronically, (2) to maintain a productive dialogue with users and creators of biomolecular NMR data, (3) to maintain and strengthen BMRB's role in the wwPDB, (4) to collaborate with databanks specializing in related information so that useful links are created, and (5) to interact with developers of new software and algorithms that make use of biomolecular NMR data.