CCPN - A collaborative computational project for macromolecular NMR spectroscopy

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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.