BioExcel QM/MM Survey
Are you an experienced user of QM/MM or plan to [...]
Collaborative partnership with Software Sustainability Institute
BioExcel CoE established a collaborative partnership with Software Sustainability Institute [...]
Webinar: What’s new in GROMACS 2020 (2020-02-20)
BioExcel’s webinar series continue with a presentation by Paul Bauer [...]
GROMACS 2020 is out!
The official release of GROMACS 2020 is now available. What [...]
FAIR Data Reuse – the Path through Data Citation
Data citation already plays an important role in making data findable and accessible, providing persistent and unique identifiers plus metadata on over 16 million data sets. In this paper, we discuss how data citation and its underlying infrastructures, in particular associated metadata, provide an important pathway for enabling FAIR data reuse
FAIR Computational Workflows
Computational workflows describe the complex multi-step methods that are used for data collection, data preparation, analytics, predictive modelling, and simulation that lead to new data products. This paper argues that FAIR principles for workflows need to address their specific nature in terms of their composition of executable software steps, their provenance, and their development.
