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Parameter Sweep Workflows for Modelling Carbohydrate Recognition

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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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Authors and Affiliations

  1. School of Electronics and Computer Science, University of Westminster, 115 New Cavendish Street, London, W1W 6UW, UK

    Tamas Kiss, Gabor Terstyanszky & Noam Weingarten

  2. School of Life Sciences, University of Westminster, 115 New Cavendish Street, London, W1W 6UW, UK

    Pamela Greenwell & Hans Heindl

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  1. Tamas Kiss
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  2. Pamela Greenwell
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  3. Hans Heindl
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  4. Gabor Terstyanszky
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  5. Noam Weingarten
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Correspondence to Tamas Kiss.

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Kiss, T., Greenwell, P., Heindl, H. et al. Parameter Sweep Workflows for Modelling Carbohydrate Recognition. J Grid Computing 8, 587–601 (2010). https://doi.org/10.1007/s10723-010-9166-8

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