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Paper ID: 1357

The Application of Distributed Computing to the Investigation of Protein Conformational Change
C J,Woods J G,Frey J W,Essex

Appeared in: Proceedings of the UK e-Science All Hands Conference 2004 website: http://www.allhands.org.uk/2004/
Page Numbers:391 - 397
Publisher: Engineering and Physical Sciences Research Council
Year: 2004
ISBN/ISSN: 1-904425-21-6
Contributing Organisation(s):
Field of Science: e-Science

URL: http://www.allhands.org.uk/2004/proceedings/papers/158.pdf

Abstract: Distributed computing is a potentially very powerful approach for accessing large amounts of computational power. Under the umbrella of the comb-e-chem project we have examined distributed computing software and applied it to the problem of investigating protein conformational change. These investigations required the development of protein simulations that were suited to distributed computing. Each simulation was split into many coupled, parallel parts. These proved challenging to schedule on the flexible and unreliable distributed computing resource. Scheduling algorithms were thus written that identified which parts of the simulation were likely to impact the overall efficiency. These parts were then rescheduled to be caught-up via a fast and dedicated cluster.

Keywords: e-Science, AHM 2004


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