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Title: BioExcel Building Blocks, a software library for interoperable biomolecular simulation workflows.
Author: Andrio, Pau
Hospital Gasch, Adam
Conejero, Javier
Jordá, Luis
Del Pino, Marc
Codo, Laia
Soiland-Reyes, Stian
Goble, Carole
Lezzi, Daniele
Badia, Rosa M.
Orozco López, Modesto
Gelpí Buchaca, Josep Lluís
Keywords: Biomolècules
Mètodes de simulació
Ontologies (Informàtica)
Simulation methods
Ontologies (Information retrieval)
Issue Date: 10-Sep-2019
Publisher: Springer Nature
Abstract: In the recent years, the improvement of software and hardware performance has made biomolecular simulations a mature tool for the study of biological processes. Simulation length and the size and complexity of the analyzed systems make simulations both complementary and compatible with other bioinformatics disciplines. However, the characteristics of the software packages used for simulation have prevented the adoption of the technologies accepted in other bioinformatics fields like automated deployment systems, workflow orchestration, or the use of software containers. We present here a comprehensive exercise to bring biomolecular simulations to the "bioinformatics way of working". The exercise has led to the development of the BioExcel Building Blocks (BioBB) library. BioBB's are built as Python wrappers to provide an interoperable architecture. BioBB's have been integrated in a chain of usual software management tools to generate data ontologies, documentation, installation packages, software containers and ways of integration with workflow managers, that make them usable in most computational environments.
Note: Reproducció del document publicat a:
It is part of: Scientific Data, 2019, vol. 6, p. 169
Related resource:
ISSN: 2052-4463
Appears in Collections:Articles publicats en revistes (Bioquímica i Biomedicina Molecular)

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