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1999 Background

by Wayne Boucher last modified 2006-12-12 14:40

A description of what led to the CCPN being founded in 1999

The CCPN was set up in 1999 to establish a collaborative computing project (CCP) for the NMR community, similar to that provided by CCP4 for X-ray crystallographers. It is funded by a grant from the UK Biotechnology and Biological Sciences Research Council (BBSRC). The initial stages of the project have been co-ordinated by the grant applicants, Ernest Laue and Andrew Raine from the Department of Biochemistry in Cambridge and John Ionides from the EBI Macromolecular Structural Database Group. In the longer term CCPN will be run by a working group comprising these applicants as well as key software developers from other NMR groups (from the UK or elsewhere), database groups (e.g. BMRB, EBI-MSD, RCSB) and the pharmaceutical industry (e.g. AstraZeneca, DuPont, Glaxo and NCI-Frederick) as well as the NMR instrument manufacturers (e.g. Bruker, Varian). The working group will report to a management committee comprising representatives from all the major UK NMR groups, the companies supporting the project and representative groups from overseas.

 CCPN was set up with three main aims in mind:

 Users of the various NMR software packages have traditionally had difficulty moving data between these different packages. CCPN will promote discussions to establish a common standard for NMR data, spectrum and structure files. Due to the high level of participation of the various NMR software development groups in the working group, this definition should lay the essential groundwork for straightforward interchange of data between the different software packages commonly used by NMR spectroscopists. The presence of instrument manufacturers, NMR software development groups and database groups (e.g. RCSB, BMRB, EBI-MSD) in the working group should also lead to the development of data harvesting.

 CCPN will also undertake the long-term development and maintenance of high-quality software for processing, analysis and interpretation of macromolecular NMR data. Initial work will concentrate on developing new, platform independent, versions of the processing package AZARA and the analysis package ANSIG, both built in previous projects in the Department of Biochemistry in Cambridge. These programs will be distributed free to the academic NMR community. In addition, other groups will be encouraged to develop complementary tools and to distribute their software along with the main CCPN package.

 As an integral part of this project, courses, meetings and workshops will be organised on macromolecular NMR. The aim is to provide a forum for discussion of computational and experimental NMR techniques and the best practice for determination of macromolecular structures by NMR. Initial workshops and meetings will focus on the definition of a standard and software for data analysis.

 It is vital to the success of this project that the standards and software produced are taken up by the NMR community. CCP4 has successfully encouraged this in the crystallographic community by using contributions from industrial laboratories to subsidise attendance at workshops and discussion meetings by young scientists in the field. We plan to follow their excellent example and will use the industrial contributions for the same purpose.


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