Parameter Sweep Workflows for Modelling Carbohydrate Recognition

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 whi...

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Bibliographic Details
Published in:Journal of grid computing 2010-12, Vol.8 (4), p.587-601
Main Authors: Kiss, Tamas, Greenwell, Pamela, Heindl, Hans, Terstyanszky, Gabor, Weingarten, Noam
Format: Article
Language:English
Subjects:
Biological
Biological activity
Carbohydrates
Computer Science
Computer simulation
Management of Computing and Information Systems
Mathematical models
Modelling
Oligosaccharides
Parameters
Processor Architectures
Recognition
Simulation
Software
User Interfaces and Human Computer Interaction
Workflow
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Summary: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.
ISSN:1570-7873
1572-9184
DOI:10.1007/s10723-010-9166-8