BioExcel Centre of Excellence begins phase three
BioExcel, the leading European Centre of Excellence for computational biomolecular [...]
Emergence and spread of SARS-CoV-2 lineage B.1.620 with variant of concern-like mutations and deletions
Distinct SARS-CoV-2 lineages, discovered through various genomic surveillance initiatives, have [...]
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 [...]
