A conceptual many tasks computing architecture to execute molecular docking simulations of a fully-flexible receptor model

Authors:
Renata De Paris;Fábio A. Frantz;Osmar Norberto de Souza;Duncan D. Ruiz
Affiliations:
Programa de Pós-Graduação em Ciência da Computação, Faculdade de Informãtica, PUCRS, Porto Alegre, RS, Brasil;Programa de Pós-Graduação em Ciência da Computação, Faculdade de Informãtica, PUCRS, Porto Alegre, RS, Brasil;Programa de Pós-Graduação em Ciência da Computação, Faculdade de Informãtica, PUCRS, Porto Alegre, RS, Brasil;Programa de Pós-Graduação em Ciência da Computação, Faculdade de Informãtica, PUCRS, Porto Alegre, RS, Brasil
Venue:
BSB'11 Proceedings of the 6th Brazilian conference on Advances in bioinformatics and computational biology
Year:
2011

Citing 2
Cited 0

Automating molecular docking with explicit receptor flexibility using scientific workflows

BSB'07 Proceedings of the 2nd Brazilian conference on Advances in bioinformatics and computational biology
Data parallelism in bioinformatics workflows using Hydra

Proceedings of the 19th ACM International Symposium on High Performance Distributed Computing

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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.