Center for Biomolecular NMR Data Processing and Analysis

摘要：总体来说。计算在核磁的生物分子应用中起着关键作用 共振光谱学，如结构生物学、代谢研究、疾病诊断和药物 发现号。来自不同来源的强大的软件包促进了生物核磁共振的计算，但 挑战包括为不同的软件集分发和维护不同的 计算机平台，软件包之间的通信，以及软件缺乏持久性。这个 这项提议的目的是支持核磁共振数据处理和分析中心的继续运作，该中心将 简化广泛使用的各种核磁共振数据处理和分析的传播、支持和使用 软件包。该项目的核心组件包括使用虚拟化技术来提供 “零配置”软件环境，不需要用户进行配置。它将继续运行 几乎任何计算机平台，并简化了传播和维护。存档将确保 软件持久性对于可重现的研究至关重要。该中心将建立一个公共的 可访问的网站，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。除了单一的、统一的可下载包之外， 平台将作为平台即服务(PaaS)提供远程访问。通过促进 生物分子核磁共振先进软件的部署、利用、互操作和持久性 资源将推动生物分子核磁共振的应用，以实现具有挑战性的广泛应用 生物医学，并有助于确保生物核磁共振研究的重复性。 好了！

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. !