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693549.pdf (1.48 MB)

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2019-09-10

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cc-by (c) Andrio, Pau et al., 2019
Si us plau utilitzeu sempre aquest identificador per citar o enllaçar aquest document: https://hdl.handle.net/2445/162518

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

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Recurs relacionat

https://doi.org/10.1038/s41597-019-0177-4

Resum

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.

Matèries

Biomolècules, Mètodes de simulació, Ontologies (Informàtica)

Matèries (anglès)

Biomolecules, Simulation methods, Ontologies (Information retrieval)

Citació

Col·leccions

Articles publicats en revistes (Bioquímica i Biomedicina Molecular)

Citació

ANDRIO, Pau, et al. BioExcel Building Blocks, a software library for interoperable biomolecular simulation workflows. Scientific Data. 2019. Vol. 6, num. 169. ISSN 2052-4463. [consulted: 4 of August of 2026]. Available at: https://hdl.handle.net/2445/162518

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