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The Specimen Data Refinery: A Canonical Workflow Framework and FAIR Digital Object Approach to Speeding up Digital Mobilisation of Natural History Collections

By |2022-11-03T09:58:04+01:00April 1, 2022|Publications|

A key limiting factor in organising and using information from [...]

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Ten Simple Rules for making a software tool workflow-ready

By |2022-11-03T09:58:04+01:00March 24, 2022|Publications|

There is little specific guidance for writing software intended to slot in as a tool within a workflow; or on converting an existing standalone research-quality software tool into a reusable, composable, well-behaved citizen within a larger workflow. In this paper we present 10 simple rules for how a software tool can be prepared for workflow use

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Molecular Insights Into Binding and Activation of the Human KCNQ2 Channel by Retigabine

By |2022-11-03T09:58:04+01:00March 16, 2022|Publications|

Voltage-gated potassium channels of the Kv7.x family are involved in [...]

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Webinar: Improvements in the GROMACS heterogeneous parallelization (2022-04-05)

By |2023-06-19T12:15:27+01:00March 8, 2022|Webinars|

Szilard talks about the advances and improvements which enable the performance, flexibility and portability of GROMACS.

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Making Canonical Workflow Building Blocks interoperable across workflow languages

By |2022-11-03T09:58:04+01:00March 7, 2022|Publications|

We introduce the concept of Canonical Workflow Building Blocks (CWBB), a methodology of describing and wrapping computational tools, in order for them to be utilised in a reproducible manner from multiple workflow languages and execution platforms.

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Using machine-learning-driven approaches to boost hot-spot’s knowledge

By |2022-11-03T09:58:05+01:00February 18, 2022|Publications|

This review aims to present the current knowledge on PPIs, providing a detailed understanding of the microspecifications of the residues involved in those interactions and the characteristics of those defined as HS through a thorough assessment of related field-specific methodologies.

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A Community Roadmap for Scientific Workflows Research and Development

By |2022-11-03T09:58:05+01:00December 28, 2021|Publications|

The landscape of workflow systems for scientific applications is notoriously convoluted with hundreds of seemingly equivalent workflow systems, many isolated research claims, and a steep learning curve. To address some of these challenges and lay the groundwork for transforming workflows research and development, the WorkflowsRI and ExaWorks projects partnered to bring the international workflows community together.

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FUNDING


BioExcel is funded by the European Union Horizon 2020 program under grant agreements 823830, 675728 and by the EuroHPC Joint Undertaking and Sweden, Netherlands, Germany, Spain, Finland and Norway under grant agreement 101093290

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