Center for Biomolecular NMR Data Processing and Analysis

翻译后摘要：总体而言。计算在核磁共振的生物分子应用中起着关键作用 共振光谱（NMR），例如结构生物学、代谢研究、疾病诊断和药物治疗。 的发现来自各种来源的强大软件包有助于生物NMR的计算， 挑战包括难以为各种不同的应用程序分发和维护一套不同的软件。 计算机平台、软件包之间的通信以及软件缺乏持久性。的 该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NMR数据处理和分析的传播、支持和使用 软件包。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。它将运行在 几乎任何计算机平台，并简化了传播和维护。档案将确保 软件持久性是可重复研究所必需的。该中心将建立一个专门的 可访问的网站，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。除了一个统一的可下载软件包外， 平台将作为平台即服务（PaaS）提供给远程访问。通过促进 生物分子核磁共振高级软件的部署、利用、互操作和持久性， 资源将推进生物分子NMR的应用，用于广泛的具有挑战性的应用， 生物医学，并有助于确保生物NMR研究的再现性。 !

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. !