Please use this identifier to cite or link to this item:
http://hdl.handle.net/2445/162518
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) Biomolecules 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: https://doi.org/10.1038/s41597-019-0177-4 |
It is part of: | Scientific Data, 2019, vol. 6, p. 169 |
URI: | http://hdl.handle.net/2445/162518 |
Related resource: | https://doi.org/10.1038/s41597-019-0177-4 |
ISSN: | 2052-4463 |
Appears in Collections: | Articles publicats en revistes (Bioquímica i Biomedicina Molecular) |
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