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Paper ID: 1306

Increasing the Scope for Polymorph Prediction using e-Science
B,Butchart C R A,Catlow D S,Coombes W,Emmerich H,Nowell S L,Price

Appeared in: Proceedings of the UK e-Science All Hands Conference 2004 website: http://www.allhands.org.uk/2004/
Page Numbers:968 - 972
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/95.pdf

Abstract: A range of E-Science technologies, including OGSI services, Chemical Markup Language, Business Process Execution Language, Grid Storage Resource Broker and Data-portal development have been used to re-engineer a complex set of interrelated programs to facilitate the prediction of feasible organic crystal structures and their properties. These have enabled the computational prediction process to be extended to pharmaceutically relevant molecules, as is demonstrated by a test case.

Keywords: e-Science, AHM 2004


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Last Updated: 22 Jun 12 11:02
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