UCL Centre for Computational Science research featured in InSiDE Spring 2017 Edition
13 June 2017
Twice per year, the Gauss Centre for Supercomputing publishes the journal InSiDE. It reports on applications, systems and performance, news and courses of the three member centres (HLRS, LRZ, JSC). The Spring 2017 Edition is out now:
Articles of particular interest include:
Featuring our giant workflow project on SuperMUC, led by Professor Peter Coveney. The project ran simulations on the system for 37 hours straight, using nearly all of SuperMUC’s 250,000 compute cores.
2) “Rapid and Accurate Calculation of Ligand-Protein Binding Free Energies” by Peter Coveney and Shunzou Wan
This article concerns the work of Peter Coveney’s group in the development of an automatic workflow that ensures drug binding affinity results are both accurate and reproducible, and can be delivered rapidly.
You can read the full issue here: http://inside.hlrs.de/assets/pdfs/inside_spring17.pdf