High-throughput protein structure determination using grid computing

Schmidberger, J. W., Bethwaite, B., Enticott, C., Bate, M. A., Androulakis, S. G., Faux, N., Reboul, C. F., Phan, J. M. N., Whisstock, J. C., Goscinski, W. J., Garic, S., Abramson, D. and Buckle, A. M. (2009). High-throughput protein structure determination using grid computing. In: IEEE International Symposium on Parallel and Distributed Processing, 2009 : IPDPS 2009. 23rd IEEE International Parallel and Distributed Processing Symposium, IPDPS 2009, Rome, Italy, (). 23 - 29 May 2009. doi:10.1109/IPDPS.2009.5160921


Author Schmidberger, J. W.
Bethwaite, B.
Enticott, C.
Bate, M. A.
Androulakis, S. G.
Faux, N.
Reboul, C. F.
Phan, J. M. N.
Whisstock, J. C.
Goscinski, W. J.
Garic, S.
Abramson, D.
Buckle, A. M.
Title of paper High-throughput protein structure determination using grid computing
Conference name 23rd IEEE International Parallel and Distributed Processing Symposium, IPDPS 2009
Conference location Rome, Italy
Conference dates 23 - 29 May 2009
Proceedings title IEEE International Symposium on Parallel and Distributed Processing, 2009 : IPDPS 2009
Journal name Proceedings of the International Parallel and Distributed Processing Symposium 2009
Place of Publication Piscatawa, NJ United States
Publisher I E E E
Publication Year 2009
Year available 2009
Sub-type Fully published paper
DOI 10.1109/IPDPS.2009.5160921
ISBN 9781424437504
9781424437511
1424437512
ISSN 1530-2075
Total pages 8
Language eng
Abstract/Summary Determining the X-ray crystallographic structures of proteins using the technique of molecular replacement (MR) can be a time and labor-intensive trial-and-error process, involving evaluating tens to hundreds of possible solutions to this complex 3D jigsaw puzzle. For challenging cases indicators of success often do not appear until the later stages of structure refinement, meaning that weeks or even months could be wasted evaluating MR solutions that resist refinement and do not lead to a final structure. In order to improve the chances of success as well as decrease this timeframe, we have developed a novel grid computing approach that performs many MR calculations in parallel, speeding up the process of structure determination from weeks to hours. This high-throughput approach also allows parameter sweeps to be performed in parallel, improving the chances of MR success.
Subjects 1703 Computational Theory and Mathematics
1708 Hardware and Architecture
1712 Software
Q-Index Code E1
Q-Index Status Provisional Code
Institutional Status Non-UQ

 
Versions
Version Filter Type
Citation counts: Scopus Citation Count Cited 2 times in Scopus Article | Citations
Google Scholar Search Google Scholar
Created: Tue, 26 Nov 2013, 23:18:52 EST by Ms Diana Cassidy on behalf of Research Computing Centre