Center for Biomolecular NMR Data Processing and Analysis

项目总结/摘要(家长奖) 计算在核磁共振波谱的生物分子应用中起着至关重要的作用 (核磁共振)，如结构生物学、代谢组学研究、疾病诊断和药物发现。功能强大 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 为一组不同的计算机平台分发和维护一组不同的软件的困难， 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 是支持核磁共振数据处理和分析中心继续运作，这将简化 传播、支持和使用广泛使用的核磁共振数据处理和分析软件 包裹。该项目的核心组件包括使用虚拟化技术来提供 配置“软件环境，不需要用户进行配置。虚拟化的 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 存档将确保软件的持久性，这对于可重复的研究是必不可少的。该中心将建立一个 可公开访问的网站，用于发现、评估和访问各种核磁共振软件，并将 开发软件包之间的互操作工具。除了单一、统一的可下载 包后，平台将作为平台即服务(PaaS)提供远程访问。通过 促进生物分子先进软件的部署、使用、互操作和持久性 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 在生物医学中的应用，并有助于确保生物核磁共振研究的重复性。

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.