Peter Coveney gave a talk on “Rapid, Accurate & Reliable Binding Affinity Calculations for Drug Discovery” at the “High Performance Computing in Life Sciences” session at ISC 2017 on June 20th.
Peter Coveney gave a keynote talk at IWSG 2017 on Exploiting International e-Infrastructures for Large Scale Computational Science, with a focus on medical simulation scenarios.
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…
CompBioMed has published a paper on rapid and accurate assessment of GPCR–ligand interactions using the fragment molecular orbital-based density-functional tight-binding method. This paper is available now from the Journal of Computational Chemistry here.
The June edition of the EPCC Newsletter is now available, featuring CompBioMed.
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…
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:
To all considering doing HPC in public cloud, on June 8th Oxford University, along with Ellexus and Alces Flight, are hosting an interactive day with HPC at the Oxford SIG. The event is free to attend. Post-event reception after at the Royal Oak pub. Just bring your laptop and any questions you might have. Event…
Pavel Zun, Tatiana Anikina, Andrew Svitenkov and Alfons Hoekstra have published “A Comparison of Fully-Coupled 3D In-Stent Restenosis Simulations to In-vivo Data” in Frontiers in Physiology. The paper is available here.
CompBioMed associate partner Aix-Marseille University have a postdoc vacancy, “Numerical study of the transport of mucus in human lungs”. For more information please see the linked document.