Abstract
Molecular docking simulations of Fully-flexible Protein Receptor (FFR) models are coming of age. However, it demands High Performance Computing (HPC) for its executions and generates huge amounts of data that needs to be analyzed. Distributed HPC systems and scientific workflows are routinely applied to execute compute intensive tasks and to manage data flow. In this work we propose a conceptual Many Tasks Computing architecture to execute molecular docking simulations of FFR models to small molecules in distributed HPC environments.
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De Paris, R., Frantz, F.A., Norberto de Souza, O., Ruiz, D.D. (2011). A Conceptual Many Tasks Computing Architecture to Execute Molecular Docking Simulations of a Fully-Flexible Receptor Model. In: Norberto de Souza, O., Telles, G.P., Palakal, M. (eds) Advances in Bioinformatics and Computational Biology. BSB 2011. Lecture Notes in Computer Science(), vol 6832. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-22825-4_11
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DOI: https://doi.org/10.1007/978-3-642-22825-4_11
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