DocumentCode :
2481253
Title :
High-throughput protein structure determination using grid computing
Author :
Schmidberger, Jason W. ; Bethwaite, Blair ; Enticott, Colin ; Bate, Mark A. ; Androulakis, Steve G. ; Faux, Noel ; Reboul, Cyril F. ; Phan, Jennifer M N ; Whisstock, James C. ; Goscinski, Wojtek J. ; Garic, Slavisa ; Abramson, David ; Buckle, Ashley M.
Author_Institution :
Dept. of Biochem. & Mol. Biol., Monash Univ., Clayton, VIC, Australia
fYear :
2009
fDate :
23-29 May 2009
Firstpage :
1
Lastpage :
8
Abstract :
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.
Keywords :
X-ray crystallography; biology computing; grid computing; molecular biophysics; parallel processing; proteins; X-ray crystallographic structures; grid computing; high-throughput protein structure determination; molecular replacement; Biochemistry; Bioinformatics; Biology computing; Crystallization; Crystallography; Genomics; Grid computing; Production; Proteins; X-ray diffraction;
fLanguage :
English
Publisher :
ieee
Conference_Titel :
Parallel & Distributed Processing, 2009. IPDPS 2009. IEEE International Symposium on
Conference_Location :
Rome
ISSN :
1530-2075
Print_ISBN :
978-1-4244-3751-1
Electronic_ISBN :
1530-2075
Type :
conf
DOI :
10.1109/IPDPS.2009.5160921
Filename :
5160921
Link To Document :
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