Prediction of protein assemblies, the next frontier: The CASP14-CAPRI experiment
We present the results for CAPRI Round 50, the fourth [...]
The BioExcel methodology for developing dynamic, scalable, reliable and portable computational biomolecular workflows
Developing complex biomolecular workflows is not always straightforward. It requires [...]
Automated relative binding free energy calculations: from SMILES to ΔΔG
In drug discovery, computational methods are a key part of [...]
Best practices in constant pH MD simulations: accuracy and sampling
Various approaches have been proposed to include the effect of [...]
Teixobactin kills bacteria by a two-pronged attack on the cell envelope
Antibiotics that use novel mechanisms are needed to combat antimicrobial [...]
Packaging research artefacts with RO-Crate
RO-Crate is a structured archive of all the items that contributed to a research outcome, including their identifiers, provenance, relations and annotations. As a general purpose packaging approach for data and their metadata, RO-Crate is used across multiple areas, including bioinformatics, digital humanities and regulatory sciences. By applying “just enough” Linked Data standards, RO-Crate simplifies the process of making research outputs FAIR while also enhancing research reproducibility.