Author Archives: Hugh Martin

Computational Biomedicine – SuperMUC Allocation

A number of CompBioMed partners have been awarded a two year project at Leibniz Supercomputing Centre with an allocation on SuperMUC of 28 million core hours over two years, effective immediately. The project is led by Prof Dr Dieter Kranzmüller, Director of LRZ and Professor of Computer Science at Ludwig Maximillians Universitet, Munich. Partners include…

Free Energy Workshop Poster Prize Winners

Congratulations to Fiona Naughton, Matteo Aldeghi, and Wojciech Kopec, who won first, second, and third prize respectively for their superb posters at the CompBioMed Event “Free Energy Calculations from Molecular Simulation: Applications in Life and Medical Sciences” on May 31st 2017. Fiona’s poster covered interactions of pleckstrin homology domains with phosphatidylinositol phosphate lipids: structures and…

InSiDE, Spring 2017 Edition Out Now

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: 1) GCS: Delivering 10 Years of Integrated HPC Excellence for Germany Featuring our…

CompBioMed Paper on Cover of JCTC Issue

The Journal of Chemical Theory and Computation have awarded the cover for their April issue to the CompBioMed paper from Agastya Bhati, Shunzou Wan, David Wright, and Peter Coveney, “Rapid, accurate, precise and reliable relative free energy prediction using ensemble based thermodynamic integration”. You can view the issue here, the cover image is shown below:

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