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BioExcel Building Blocks, a software library for interoperable biomolecular simulation workflows

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 bioinfo...

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Detalles Bibliográficos
Autores principales: Andrio, Pau, Hospital, Adam, Conejero, Javier, Jordá, Luis, Del Pino, Marc, Codo, Laia, Soiland-Reyes, Stian, Goble, Carole, Lezzi, Daniele, Badia, Rosa M., Orozco, Modesto, Gelpi, Josep Ll.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2019
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6736963/
https://www.ncbi.nlm.nih.gov/pubmed/31506435
http://dx.doi.org/10.1038/s41597-019-0177-4
Descripción
Sumario: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.