The Collaborative Computational Project for NMR (CCPN): Supporting biomolecular NMR and community driven NMR software development.

核磁共振协同计算项目(CCPN)于2000年启动，旨在提高生物分子核磁共振软件的互操作性，并促进软件用户和程序员的协作社区。在过去的12年里，该项目已经开发出用于交互式核磁共振数据分析和集成的CcpNmr软件套件，以及用于大分子核磁共振的CCPN数据标准。该软件目前在全球范围内被1000名用户使用。通过其会议和研讨会，CCPN还促进了NMR计算和实验方面的最佳做法。通过这项提议，我们寻求继续并进一步扩大CCPN项目及其用户社区。在CCPN软件平台的基础上，核磁共振和综合结构生物学技术的新的和新兴的方面现在将成为目标。在当前阶段，我们的目标是：1.开发完全执行的CCPN软件包的版本3(V3)。促进和扩大软件的用户接受和用户开发。促进最先进的核磁共振软件技术的使用和共享。4.加强英国核磁共振社区的人员培训、知识共享和最佳实践交流。CcpNmr套件的版本3产生了新的、用户友好的应用程序，如specView和ChemBuild。这是第一批使用基于现代多平台Qt库的全新图形系统的CCPN程序。在新时期，我们将把同样的方法引入分析和格式交换计划。我们将确保v3组件易于使用、完整的文档记录和全面的测试，并为专门的任务提供专用模块以及与外部程序和服务交互的方式。这将提供灵活的工具来支持科学合作，并推动诸如固态核磁共振、小分子筛选和代谢物等重要领域的发展。为了促进CCPN并增加用户的接受，我们将与我们的合作伙伴一起将CCPN嵌入更广泛的科学项目中，增强其在结构生物界的影响。新守则的灵活性大大增强，将促进专门的计划适应各个实验室的工作程序。我们计划使用CcpNmr v3的模块化功能和重新组织的高级实用函数库，以允许更多的团队开始为他们自己的特定实践编写软件。为了方便用户理解，将开发一个专门的分析精简版，它针对简单而不是复杂的问题进行了优化。CCPN软件将通过讲习班和文件广泛展示。CCPN将与其合作伙伴一起，通过直接整合现有方法或使用第三方开发的基于网络的服务，继续软件开发和整合的进程。因此，CCPN用户将很容易获得生物核磁共振的软件流水线，这使他们能够顺利地从光谱数据通过共振分配到结构生成和数据库存储。CCPN将与位于哈威尔的CCISB小组合作，让核磁共振发挥其在生物物理学和综合科学方面的作用。为了加强英国核磁共振社区，我们将继续成功地为(年轻)研究人员举办一系列英国CCPN会议和教学计划。我们还将继续为CCPN用户提供全面的帮助和支持，并通过WeNMR等努力参与知识共享和最佳做法交流的国际努力。我们将与位于米尔希尔、伯明翰和沃里克的核磁共振设施密切磋商。该项目的监督将由CCPN执行委员会保持，成员包括来自英国核磁共振社区和CCPN国际科学顾问委员会的代表成员。

The Collaborative Computing Project for NMR (CCPN) was started in 2000 to improve the interoperability of software for biomolecular NMR and to promote a collaborative community of software users and programmers. Over the past twelve years, the project has produced the CcpNmr suite of software for interactive NMR data analysis and integration and the CCPN data standard for macromolecular NMR. The software is now used worldwide by >1000 users. Through its conferences and workshops, CCPN also promotes best practices in both computational and experimental aspects of NMR.With this proposal we seek to continue and further expand the CCPN project and its user community. Building upon the CCPN software platform, new and emerging aspects of NMR and integrative structural biology techniques will now be targeted. For the current period, we aim to:1. Develop a fully implemented version 3 (v3) of the CCPN software package.2. Promote and expand the user uptake and user development of the software.3. Facilitate the use and sharing of state-of-the-art NMR software technology. 4. Strengthen the training of people, sharing of knowledge and exchange of best-practice's by the UK NMR community.Version 3 of the CcpNmr suite has led to new, user-friendly applications like SpecView and ChemBuild. These are the first CCPN programs to use an entirely new graphical system based on the modern, multi-platform Qt libraries. During the new period, we will bring the same approach to the Analysis and FormatExchange programs. We will ensure that v3 components are easy to use, fully documented and thoroughly tested, with dedicated modules for specialized tasks and means to interact with external programs and services. This will provide flexible tools to support scientific collaborations and advance important areas such as solid state NMR, small molecule screening and metabolomics.To promote CCPN and increase user uptake, together with our partners we will embed CCPN in a broader range of scientific projects, enhancing its impact in the structural biological community. The greatly enhanced flexibility of the new code will promote dedicated program adaptation to the working procedures of individual laboratories. We plan to use the modular capabilities of CcpNmr v3 and a reorganised library of high-level utility functions to allow for more groups to start writing software for their own specific practices. To ease user uptake a dedicated Analysis Lite, optimized for simplicity rather than for complex problems, will be developed. The CCPN software will be extensively demonstrated through workshops and documentation.Together with its partners, CCPN will continue the process of software development and integration by means of direct integration of available methods or by using web-based services developed by third parties. Thus, CCPN users will have easy access to a software pipeline for biological NMR, which allows them to proceed smoothly from spectral data via resonance assignment to structure generation and database deposition. CCPN will collaborate with CCISB groups at Harwell to allow NMR to fulfill its role in biophysics and integrated science.To strengthen the UK NMR community, we will continue the successful series of UK CCPN conferences and teaching programs for (young) researchers. We will also continue the comprehensive help and support for CCPN users and participate in international efforts in knowledge sharing and exchange of best practices by efforts such as WeNMR. We will closely confer with the NMR facilities in Mill Hill, Birmingham and Warwick.Oversight of the project will be maintained by the CCPN Executive Committee, with representative members from the UK NMR community and CCPN's international Scientific Advisory Board.