Center for Biomolecular NMR Data Processing and Analysis

生物分子核磁共振数据处理与分析中心

• 批准号: 10406890
• 负责人: JEFFREY C HOCH
• 金额: $ 146.41万
• 依托单位: UNIVERSITY OF CONNECTICUT SCH OF MED/DNT
• 依托单位国家: 美国
• 财政年份: 2015
• 资助国家: 美国
• 起止时间: 2015-09-01 至 2025-05-31
• 项目状态: 未结题
• 来源: https://reporter.nih.gov/project-details/10406890
• 关键词: Address; Adoption; Advisory Committees; Archives; Automobile Driving; Bayesian Analysis; Biological; Biomolecular Nuclear Magnetic Resonance; Communication; Communities; Complement; Complex; Computer Assisted; Computer software; Computers; Data; Data Analyses; Data Files; Diagnostic; Educational workshop; Electronic Mail; Ensure; Environment; Evaluation; Fostering; Future; Goals; Hour; Infrastructure; Magnetism; Maintenance; Metadata; Methods; NMR Spectroscopy; Network Infrastructure; Nucleic Acids; Online Systems; Ozone; Performance; Play; Protein Dynamics; Proteins; Relaxation; Remote Consultation; Reproducibility; Research; Resources; Role; Running; Sampling; Services; Source; Spectrum Analysis; Structure; System; Technology; Training; Training Support; Translations; Update; Validation; community engagement; computerized data processing; data exchange; data management; data modeling; data reduction; data submission; database structure; disease diagnosis; drug discovery; file format; innovation; insight; metabolic abnormality assessment; metabolomics; novel; operation; parallelization; platform as a service; programs; protein structure; recruit; small molecule; solid state nuclear magnetic resonance; structural biology; technology development; technology research and development; tool; translational applications; virtual; virtual machine; virtual technology; web site

Abstract: Overall. Computation plays a critical role in biomolecular applications of nuclear magnetic resonance spectroscopy (NMR), such as structural biology, metabolic studies, disease diagnosis, and drug discovery. Powerful software packages from a variety of sources facilitate computation in bio-NMR, but challenges include the difficulty of disseminating and maintaining a diverse set of software for a diverse set of computer platforms, communication between software packages, and the lack of persistence of software. The aim of this proposal is support continued operation of a Center for NMR Data Processing and Analysis that will simplify dissemination, support, and use of a broad range of widely-used NMR data processing and analysis software packages. Central components of the project include the use of virtualization technology to provide a “zero configuration” software environment that requires no configuration on the part of users. It will run on almost any computer platform and simplify both dissemination and maintenance. An archive will ensure software persistence that is essential for reproducible research. The Center will establish a publically accessible website for discovery, evaluation, and access to a diverse set of NMR software, and will develop tools for interoperation among software packages. In addition to a single, unified downloadable package, the platform will be made available for remote access, as a Platform as a Service (PaaS). By facilitating the deployment, utilization, interoperation, and persistence of advanced software for biomolecular NMR, the resource will advance the application of biomolecular NMR for a wide range of challenging applications in biomedicine, and help ensure the reproducibility of bio-NMR studies. !

摘要：总体。计算在核磁性的生物分子应用中起关键作用 共振光谱（NMR），例如结构生物学，代谢研究，疾病诊断和药物 发现。来自Bio-NMR中各种来源设施计算的功能强大的软件包，但是 挑战包括难以传播和维护各种软件的多种软件 计算机平台，软件包之间的通信以及软件的持久性。这 该提案的目的支持NMR数据处理和分析中心的持续运营，该中心将 简化广泛使用的NMR数据处理和分析的传播，支持和使用 软件包。该项目的中心组成部分包括使用虚拟化技术来提供 “零配置”软件环境不需要用户的配置。它将继续 几乎所有计算机平台，简化了传播和维护。档案将确保 对于可复制研究至关重要的软件持久性。该中心将公开建立 可访问的网站，用于发现，评估和访问潜水员的NMR软件，并将开发 软件包之间互操作的工具。除了单个统一的可下载软件包外， 平台将用于远程访问，作为服务（PAAS）的平台。通过支持 生物分子NMR的高级软件的部署，利用，互动和持久性， 资源将推动生物分子NMR在广泛的挑战应用中的应用 生物医学，并有助于确保生物-NMR研究的可重复性。 呢