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Paper ID: 2823

CCPNGrid – A Portal for Biomolecular Structure Calculation from NMR Spectroscopy Data
Alan,da Silva Wim,Vranken Mark,Hayes Michael A,Parker Ernest D,Laue

Appeared in: Proceedings of the UK e-Science All Hands Conference 2007 website: http://www.allhands.org.uk/2007/
Page Numbers:
Publisher: National e-Science Centre
Year: 2007
ISBN/ISSN: 978-0-9553988-3-4
Contributing Organisation(s):
Field of Science: e-Science

URL: http://www.allhands.org.uk/2007/proceedings/papers/834.pdf

Abstract: CCPNGrid portal (http://www.ccpn.ac.uk/ccpn/projects/ccpngrid) was conceived by CCPN & Cambridge/E-science Centre to be a part of a stable and permanent framework for executing state-of-the-art structure calculations and validation software on a computer grid for biological macro-molecules using NMR data. Among various objectives of this project one can mention: (a) enable researchers to access and execute state-of-the-art structure calculation methods; (b) encourage the use of the CCPN project resources by providing online services based on this framework. To work out the best approach we have implemented established automated NOE assignment and NMR structure calculation software (ARIA/CNS) using as input information stored in the data model framework provided by CCPN over CamGrid. Although the Portal is under constant development and may not fit for every desired case, it is active and ready for production. Project funded by BBSRC grant BB/D006384/1.

Keywords: e-Science, AHM 2007


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