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2014 6th International Workshop on Science Gateways

DOI: 10.1109/iwsg.2014.20

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Meta-Metaworkflows for Combining Quantum Chemistry and Molecular Dynamics in the MoSGrid Science Gateway

This paper is available in a repository.
This paper is available in a repository.

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Abstract

MoSGrid (Molecular Simulation Grid) is a user-friendly and highly efficient science gateway which contains three domains for the different methodologies used in chemistry: quantum chemistry, molecular dynamics, and docking. Workflows are implemented by using the WS-PGRADE technology. By adding an abstraction layer, we are able to develop meta-metaworkflows for quantum chemical applications and a combination between quantum chemical and molecular dynamics applications. This approach allows researchers to easily and more quickly create highly complex workflows allowing them to shorten the time-to-result considerably.