CCPN - A collaborative computational project for macromolecular NMR spectroscopy

CCPN是一个利用核磁共振光谱研究生物大分子及其结构的协同计算项目。CCPN致力于促进NMR软件开发人员之间的协作，并为NMR用户社区提供更好的软件。我们的目标是确保不同的核磁共振程序可以一起工作，并以无缝的方式使用彼此的结果。其次，我们要确保所有的结果都可以很容易地整理和提供给其他人。我们还安排会议和研讨会来定义和传播关于最佳工作方式的知识。自CCPN于2000年启动以来，我们已经定义了一种描述我们特定领域科学数据的标准方法。为了使以这种标准形式读写数据的程序更容易编写，我们为此开发了大型程序库。我们还编写了一个新的核磁共振光谱分析程序，我们已经与其他小组合作，使他们的程序适应使用这种标准方式定义的数据。现在可以通过核磁共振波谱法确定蛋白质的结构，只使用使用这种标准形式的数据的程序。我们还编写了一些程序，使编写和维护数据标准及其程序库变得更加容易，我们还安排了研讨会和年度会议。在这个新的应用程序中，我们希望扩大我们已经开始的工作，使其覆盖更广泛的领域，并使其对更多人有用。数据标准需要有更多的程序库，以便那些想用C、c++或Perl等编程语言工作的人也可以使用它。它还必须更好地处理数据库和每天生成大量数据的大型项目。数据标准应该扩展到涵盖新的核磁共振方法、核磁共振数据处理、x射线晶体学结构测定和其他分析蛋白质的方法。我们的核磁共振分析程序应该扩展到涵盖额外的核磁共振学科，更多的任务和不同的工作方式。我们将利用这些结果与其他小组合作，使他们的程序符合数据标准。我们已经联系了许多编写核磁共振波谱程序的小组，我们希望最终人们在核磁共振波谱中使用的许多程序将使用CCPN数据标准一起工作。我们也在与生物物理学相关领域的研究小组进行交流——生物信息学、蛋白质靶点选择、蛋白质的大规模生产、蛋白质的生物物理分析、大规模结构确定、代谢物分析、候选药物筛选，以及对所有这些产生的大量数据的分析——我们努力确保核磁共振光谱和生物物理学相关领域中使用的程序能够相互交流。

CCPN is a Collaborative Computing Project for the study of biological macromolecules and their structure by NMR spectroscopy. CCPN works 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 NMR programs can work together and use each others' results in a seamless fashion. Secondly, we want to make sure that all the 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 working. Since the CCPN started in 2000, we have defined a standard way of describing scientific data in our particular area. To make it easier to write programs that read and write data in this standard form, we have developed large program libraries for this purpose. 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 the data standard and its program libraries, and we have arranged workshops and annual conferences. In this new application we wish to expand the work we have begun to cover a wider area and to make it useful for more people. The data standard needs to have more program libraries, so that it can also be used by people who want to work in programming languages like C, C++ or Perl. It also has to work better with databases and with very large projects that generate lots of data every day. The data standard should be expanded to cover newer NMR methods, NMR data-processing, structure determination by X-ray crystallography, and other ways of analysing proteins. Our NMR analysis program should be expanded to cover the additional NMR disciplines, more tasks and different ways of working. We will use the results to work with other groups, making their programs work with the data standard. We have contacted many groups that write programs for NMR spectroscopy, and we hope that eventually many of the programs that people use in NMR spectroscopy will work together using the CCPN data standard. We are also talking to groups that work in related areas of biophysics - bioinformatics, protein target selection, large-scale production of proteins, biophysical analysis of proteins, large-scale structure determination, metabolite analysis, drug candidate screening, and analysis of the huge amounts of data all this generates - and we work to make sure that the programs that are used in NMR spectroscopy and in related areas of biophysics can all talk to each other.