Parameter Sweep Workflows for Modelling Carbohydrate Recognition |
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Authors: | Tamas Kiss Pamela Greenwell Hans Heindl Gabor Terstyanszky Noam Weingarten |
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Affiliation: | (1) MTA SZTAKI Computer and Automation Research Institute, H-1518 Budapest, Hungary;(2) GUP, Johannes Kepler University, Altenbergerstr. 69, A-4040 Linz, Austria |
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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. |
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