Parameter sweep workflows for modelling carbohydrate recognition

Kiss, Tamas and Greenwell, Pamela and Heindl, Hans and Terstyanszky, Gabor and Weingarten, Noam (2010) Parameter sweep workflows for modelling carbohydrate recognition. Journal of Grid Computing, 8 (4). pp. 587-601. ISSN 1570-7873

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Official URL: http://dx.doi.org/10.1007/s10723-010-9166-8

Abstract

Carbohydrate recognition is a phenomenon critical to a number of biological functions in humans. Understanding the dynamic behaviour of oligosaccharides should help in the discovery of the mechanisms which lead to specific and selective recognition of carbohydrates by proteins. Computer programs which can provide insight into such biological recognition processes have significant potential to contribute to biomedical research if the results of the simulation can prove consistent with the outcome of conventional wet laboratory experiments. In order to validate these simulation tools and support their wider uptake by the bio-scientist research community, high-level easy to use integrated environments are required to run massively parallel simulation workflows. This paper describes how the ProSim Science Gateway, based on the WS-PGRADE Grid portal, has been created to execute and visualise the results of complex parameter sweep workflows for modelling carbohydrate recognition.

Item Type: Article
Subjects: University of Westminster > Science and Technology > Life Sciences, School of (No longer in use)
University of Westminster > Science and Technology > Electronics and Computer Science, School of (No longer in use)
Depositing User: Miss Nina Watts
Date Deposited: 11 Oct 2011 12:17
Last Modified: 11 Oct 2011 12:17
URI: http://westminsterresearch.wmin.ac.uk/id/eprint/10067

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