Center for Biomolecular NMR Data Processing and Analysis

项目概要/摘要（母公司奖） 计算在核磁共振波谱的生物分子应用中起着关键作用 (NMR)如结构生物学、代谢组学研究、疾病诊断和药物发现。强大 来自各种来源的软件包促进了生物NMR中的计算，但挑战包括 传播和维护用于不同计算机平台的不同软件集的困难， 软件包之间的通信，以及软件缺乏持久性。这项建议的目的是 支持核磁共振数据处理和分析中心的持续运作， 传播、支持和使用广泛使用的NMR数据处理和分析软件 包装件.该项目的核心组成部分包括使用虚拟化技术提供一个“零 配置”软件环境，不需要用户进行配置。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 归档将确保软件持久性，这对可重复的研究至关重要。该中心将建立一个 公开访问的网站，用于发现，评估和访问各种NMR软件，并将 开发软件包之间的互操作工具。除了一个单一的、统一的可下载 包，该平台将作为平台即服务（PaaS）提供远程访问。通过 促进部署，利用，互操作，和生物分子的先进软件的持久性 核磁共振，资源将推进生物分子核磁共振的应用，为广泛的挑战 这是一种在生物医学中的应用，并有助于确保生物NMR研究的可重复性。

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.