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: 10581846
• 负责人: JEFFREY C HOCH
• 金额: $ 16.66万
• 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/10581846
• 关键词: Adoption; Archives; Award; Biomolecular Nuclear Magnetic Resonance; Communication; Complex; Computer software; Computers; Data Analyses; Diagnostic; Ensure; Environment; Evaluation; Maintenance; Methods; NMR Spectroscopy; Parents; Play; Reproducibility; Research; Resources; Role; Running; Source; Spectrum Analysis; System; Training Support; computerized data processing; disease diagnostic; drug discovery; metabolomics; operation; platform as a service; structural biology; tool; virtual environment; virtual technology; web site

PROJECT SUMMARY/ABSTRACT (Parent award) Computation plays a critical role in biomolecular applications of nuclear magnetic resonance spectroscopy (NMR), such as structural biology, metabolomics studies, disease diagnostics, 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 to 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. The virtualized environment 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 publicly 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.

项目摘要/摘要（家长奖） 计算在核磁共振波谱的生物分子应用中发挥着关键作用 (NMR)，例如结构生物学、代谢组学研究、疾病诊断和药物发现。强大的 来自各种来源的软件包促进了生物核磁共振的计算，但挑战包括 为不同的计算机平台传播和维护不同的软件集存在困难， 软件包之间的通信，以及软件缺乏持久性。本提案的目的 是支持核磁共振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 数据处理和分析软件的传播、支持和使用 包。该项目的核心组成部分包括使用虚拟化技术来提供“零 配置”软件环境，无需用户进行任何配置。虚拟化 环境将在几乎任何计算机平台上运行并简化传播和维护。一个 存档将确保软件持久性，这对于可重复的研究至关重要。该中心将设立一个 可公开访问的网站，用于发现、评估和访问各种 NMR 软件，并将 开发软件包之间互操作的工具。除了单一的、统一的可下载 软件包后，该平台将作为平台即服务 (PaaS) 可供远程访问。经过 促进生物分子先进软件的部署、利用、互操作和持久化 NMR，该资源将推动生物分子 NMR 在各种具有挑战性的领域的应用 在生物医学中的应用，并有助于确保生物核磁共振研究的可重复性。