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The collaborative computational project for NMR (CCPN): supporting biological NMR for the biosciences, medicine and industry.

NMR 协作计算项目 (CCPN)：支持生物科学、医学和工业领域的生物 NMR。

基本信息

批准号：
MR/V000950/1
负责人：
Geerten Vuister
金额：
$ 213.97万
依托单位：
University of Leicester
依托单位国家：
英国
项目类别：
Research Grant
财政年份：
2021
资助国家：
英国
起止时间：
2021 至无数据
项目状态：
未结题

来源：
https://gtr.ukri.org/projects?ref=MR%2FV000950%2F1
关键词：
collaborative computational project NMR CCPN

项目摘要

Structural biology concerns the study of the three-dimensional structure of biological macromolecules and their interactions. Biomolecular Nuclear Magnetic Resonance (NMR) spectroscopy is one of three core techniques in structural biology, and highly complementary to the other two, i.e. X-ray crystallography and Cryo EM. Extracting information from NMR data has traditionally been complex and non-intuitive. Many smart and innovative tools have been developed, which unfortunately often have been disconnected and not well integrated and sometimes hard to use. For nearly two decades, the Collaborative Computational Project for NMR (CCPN) has been central in providing a connecting interface between the NMR data and many of these tools. CCPN also actively promotes the sharing and exchange of knowledge and best practices. CCPN also actively engages with the UK and international research communities in all matters relating to research funding and policies. The CCPN aims to continue its immense value to the scientific community over the next 5 years by pursuing the following specific objectives:1. Development of software relevant for NMRCCPN will improve, maintain and expand its programmes, to provide for new functionalities, improved handling, and better speeds. Through fortnightly updates and regular new releases, we will ensure the proper functioning of the software across multiple platforms. We will continuously work on interoperability of our software with other NMR programmes and implement relevant tools for reporting and research data management.2. NMR in support of Biological SciencesWe will facilitate and implement the latest computational tools and developments for NMR data analysis, automation, structure generation and validation.3. NMR in support of MedicineNMR metabolomics is a thriving field that generates crucial knowledge on metabolic pathways from cells to organisms, including humans. We have designed AnalysisMetabolomics to leverage its power and we will focus on tools for non-expert users, streamlined annotation, assignment, metadata and deposition in public repositories.4. NMR in support of IndustryIn collaboration with industrial and academic partners, we will test and enhance applications that are useful to industry. Examples are AnalysisScreen, small-molecule (NMR-assisted) docking procedures to optimise workflows and efficiency and ChemBuild to assist with fragment-based drug discovery.5. Outreach and trainingThrough its active outreach programme, engaging with all stakeholders including national and major international NMR facilities, CCPN will promote the continuous exchange of knowledge, provide training and support the adoption of best practices in NMR. There is a growing body of "how to" videos available on the website. CCPN will actively continue to promote and develop community data standards (NEF), and will take a leading role in discussions on research funding and policies.CCPN will continue its crucial role as intermediary between the UK and international NMR community, by fostering contacts with (inter-)national NMR facilities, other CCPs, the international wwPDB and NEF efforts.To strengthen the UK NMR community, we will continue the successful series of UK CCPN conferences and teaching programs, our comprehensive help and support for CCPN users, participate in international efforts in knowledge sharing and exchange of best practices, and engage in training and teaching through workshops, papers and (video) tutorials.In short, CCPN will continue to make a crucial difference to the biological NMR community in different fields such as Medicine and Industry as well as its traditional base of the biological sciences by acting as a focal point for technology development, collaboration and sharing best practices. Ultimately, researchers who are empowered with the best tools have more time to make new discoveries.

结构生物学研究生物大分子的三维结构及其相互作用。生物分子核磁共振（NMR）光谱是结构生物学的三大核心技术之一，与其他两项技术（即X射线晶体学和冷冻EM）具有高度互补性。从NMR数据中提取信息传统上是复杂且不直观的。已经开发了许多智能和创新的工具，但不幸的是，这些工具往往相互脱节，没有很好地集成，有时很难使用。近二十年来，NMR协作计算项目（CCPN）一直是NMR数据和许多这些工具之间的连接接口的核心。CCPN还积极促进知识和最佳做法的分享和交流。CCPN还积极与英国和国际研究界就所有与研究资金和政策有关的事项进行合作。CCPN旨在通过追求以下具体目标，在未来5年内继续其对科学界的巨大价值：1。开发与NMRCCPN有关的软件将改进、维持和扩大其方案，以提供新的功能、改进处理和提高速度。通过每两周更新和定期发布新版本，我们将确保软件在多个平台上正常运行。我们将继续致力于我们的软件与其他NMR程序的互操作性，并实施相关的报告和研究数据管理工具。核磁共振支持生物科学我们将促进和实施最新的计算工具和核磁共振数据分析，自动化，结构生成和验证的发展。NMR代谢组学是一个蓬勃发展的领域，它产生了从细胞到生物体（包括人类）的代谢途径的关键知识。我们已经设计了AnalysisMetabolomics来利用它的力量，我们将专注于非专家用户的工具，简化注释，分配，元数据和公共存储库中的沉积。NMR在支持工业在与工业和学术合作伙伴的合作，我们将测试和增强对工业有用的应用程序。例如AnalysisScreen，小分子（NMR辅助）对接程序，以优化工作流程和效率，以及ChemBuild，以协助基于片段的药物发现。5.外联和培训通过其积极的外联方案，与包括国家和主要国际核磁共振设施在内的所有利益攸关方接触，CCPN将促进持续的知识交流，提供培训并支持采用核磁共振的最佳做法。网站上有越来越多的“如何”视频。CCPN将继续积极推动和发展社区数据标准（NEF），并将在研究资金和政策的讨论中发挥主导作用。CCPN将继续发挥其在英国和国际NMR社区之间的中介作用，通过促进与（国际）国家NMR设施，其他CCP，国际wwPDB和NEF的联系。为了加强英国NMR社区，我们将继续英国CCPN会议和教学计划的成功系列，我们对CCPN用户的全面帮助和支持，参与知识共享和最佳实践交流的国际努力，并通过研讨会，论文和（视频）教程参与培训和教学。总之，CCPN将继续通过作为技术开发，合作和分享最佳实践的协调中心，为医学和工业等不同领域的生物NMR社区及其生物科学的传统基础带来至关重要的变化。最终，拥有最好工具的研究人员有更多的时间来做出新的发现。