CCPN - A Collaborative computational project for macromolecular NMR spectroscopy

CCPN是一个合作计算项目，用于研究生物大分子并通过核磁共振光谱确定其结构。我们的目标是促进核磁共振软件开发人员之间的合作，并为核磁共振用户社区提供更好的软件。我们的目标是确保核磁共振光谱学家使用的不同计算机程序协同工作，并以无缝方式使用彼此的结果。其次，我们希望确保所有的实验结果都可以很容易地整理出来，并提供给其他人。我们还安排会议和研讨会来定义和传播关于开展核磁共振研究的最佳方法的知识。自2000年CCPN成立以来，我们定义了一种描述特定领域科学数据的标准方法。我们开发了大型程序库，以便更容易地编写以此标准格式读取和写入数据的程序。我们还编写了一个新的核磁共振谱分析程序，并与其他小组合作，调整他们的程序，以使用以这种标准方式定义的数据。现在，只使用使用这种标准形式数据的程序，就可以通过核磁共振光谱学来确定蛋白质的结构。我们还编写了程序，使编写和维护数据标准及其程序库变得更容易，我们还安排了研讨会和年度会议。新的应用程序有五个主要目标：1.我们希望提供一个使用数据标准处理原始核磁共振数据的程序，该程序经过组织，可以用来以不同的方式处理核磁共振数据，并且很容易添加新的方法。2.我们希望与其他小组合作，扩大对不同类型核磁共振分析的支持。在其他方面，我们将增加对固态核磁共振研究的支持，我们将与两家制药公司合作编写可用于小分子筛选和核磁共振光谱优化的程序。3.在与其他公司的合作中，我们希望将与数据标准交互的程序合并到一个紧密集成的软件管道中，在该管道中，这些程序可以直接相互对话，并且您可以比较不同程序对同一任务的使用。整个管道应该易于安装，部分管道将作为Web服务提供和运行。在拨款结束时，我们希望能够在全自动模式下运行管道，这样就可以直接从原始的核磁共振数据自动生成结构。4.我们将继续支持我们现有的用户，改进我们的文档，并维护我们已经编写的大量代码。5.我们将继续安排课程、讲习班和年会。我们的工作通过提供更强大、更易于使用和安装的程序来帮助那些使用核磁共振波谱的人。它还使编写这些程序变得更容易，并通过让新程序更好地利用现有代码来节省工作。最终，我们将提高存储在公共数据库中并提供给其他人的实验核磁共振数据的数量和质量。更具体地说，我们希望通过增加对与行业相关的任务的支持，使我们的程序在工业中得到更广泛的应用，并使大分子核磁共振数据足够简单，以便由非专业人员进行分析，而无需过多培训。

The CCPN is a Collaborative Computing Project for the study of biological macromolecules and the determination of their structures by NMR spectroscopy. Our aim is to promote collaboration between NMR software developers and to make better software available to the NMR user community. Our goal is to ensure that the different computer programs used by NMR spectroscopists work together and use each others' results in a seamless fashion. Secondly, we want to make sure that all the experimental results can easily be collated and made available to others. We also arrange meetings and workshops to define, and spread knowledge about the best ways of carrying out NMR studies. Since the CCPN started in 2000, we have defined a standard way of describing scientific data in our particular area. We have developed large program libraries to make it easier to write programs that read and write data in this standard form. We have also written a new program for the analysis of NMR spectra, and we have worked with other groups to adapt their programs to use data defined in this standard way. It is now possible to determine the structure of a protein by NMR spectroscopy, using only programs that use data in this standard form. We have additionally written programs to make it easier to write and maintain both the data standard and its program libraries, and we have arranged workshops and annual conferences. The new application has five main aims: 1. We want to provide a program to process raw NMR data that uses the data standard, organised so that it can be used to process NMR data in different ways and so that it is easy to add new methods. 2. We want to collaborate with other groups to expand the support for different types of NMR analysis. Among other things we shall be adding support for solid state NMR studies, and we will collaborate with two pharmaceutical companies to write programs that can be used in small molecule screening and optimisation by NMR spectroscopy. 3. In collaboration with others we want to combine the programs that interact with the data standard into a tightly integrated software pipeline where the programs speak directly to each other, and where you can compare the use of different programs for the same task. The entire pipeline should be easy to install, and parts of it will be made available and run as web services. At the end of the grant we hope to be able to run the pipeline in a fully automatic mode, so that one can generate a structure automatically, directly from the raw NMR data. 4. We shall continue to support our existing users, improve our documentation and maintain the large amounts of code we have already written. 5. And we shall continue to arrange courses, workshops and annual conferences. Our work helps those who use NMR spectroscopy by providing programs that are more powerful and easier to use and install. It also makes it easier to write those programs, and saves effort by letting new programs make better use of existing code. Ultimately we shall increase both the amount and quality of experimental NMR data that is deposited in public databanks and made available to others. More specifically we hope to make our programs more widely used in industry by adding support for industry-relevant tasks, and to make macromolecular NMR data sufficiently simple to analyse that it can be done by non-specialists without excessive training.