BioExcel continues its direct support to industry through site visits. In early March we were pleased to participate in an exciting day of collaborative talks hosted by Janssen at their research site in Beerse, Belgium. The morning comprised of presentations by Janssen’s Computational Chemistry group, led by Herman van Vlijmen […]
Community-led standard Case study: ELIXIR Workflow blocks Viewing CWL workflows Growing interest in CWL Scientific workflow systems are popular for organising and executing analytical and computational pipelines, particularly when combining disparate command line tools, repetitive executions and structured data capturing. Compared to scripts like Bash or Python, a workflow can […]
Our HADDOCK web portal has reached today a new milestone with 10000 registered users from all around the world! Since June 2008, the server has processed over 180’000 docking runs, about 35% of whose have run on the High Throughput Computing (HTC) resources of EGI building on the European e-Infrastructure. […]
In order to be able to develop new drugs against infectious diseases, researchers need to understand their molecular basis. How does the proliferation of a pathogen proceed, what interactions take place between it and the host cell and how are these processes regulated? For this purpose, protein-RNA complexes are examined. […]
BioExcel supports the development of pmx, a tool for researchers utilising free energy calculations. Free energy calculations are extremely common in life sciences research. In molecular dynamics simulations, such as investigating how mutations affect protein function, these calculations provide insight into stability and affinity changes. One important branch of free […]
FZ Jülich, a BioExcel partner, is using CPMD, a leading QM/MM software package, to understand more about how Parkinson’s disease develops. Parkinson’s disease (PD) is a devastating disorder, affecting a growing number of people worldwide, due to the overall aging of the human population. The disease is known for its […]