CompBioMed at PRACEdays 2017 16 May 2017, UPC, Barcelona, Spain PRACEdays 2017 is the central event of the European HPC Summit Week held at Barcelona Supercomputing Centre over four days (15th – 18th May 2017). CompBioMed has been allocated a dedicated 4-hour session in the afternoon of the 16th May where we will hold several talks focused…
Speaker: Prof. Dr. Victoria Stodden Title: Implementing Reproducibility in Computational Science Date: Monday, 20 February 2017, 11:00 a.m. Location: Carl-Bosch-Auditorium, Studio Villa Bosch, Schloss-Wolfsbrunnenweg 33, 69118 Heidelberg (Studio entrance between Villa Bosch and HITS) Short CV: Please see: http://stanford.edu/~vcs/Bio.html Contact: Benedicta Frech (Benedicta.Frech@h-its.org, phone: 06221-533-263) School of Information Sciences, University of Illinois at Urbana- Champaign…
Peter Coveney and Roger Highfield attended the annual Scientists meet the Media party in the Science Museum on January 23rd 2017, marking the 25th anniversary of the very first gathering to foster mutual understanding between the inhabitants of Fleet Street and Britain’s laboratories. Read more about the event here.
CompBioMed are running a training course at Barcelona Supercomputing Center (BSC) on 14-17 February 2017. The course aims to give a panorama on the use of HPC-based computational mechanics in Engineering and Environment through the projects that BSC are carrying on. This panorama includes the basics of what is behind the main tools: computational mechanics…
The European Centre of Excellence in Computational Medicine (CompBioMed) is a focus for technology transfer between academia, healthcare and industry in the field of biomedical computing. In CompBioMed, experts on computational medicine develops simulation and analysis software using the latest techniques to solve complex multi-scale and multi-physics problems. CompBioMed fosters a mentoring programme, the Innovation…
For 37 hours this June the entirety of the 250,000 processor SuperMUC supercomputer (one of the largest computers in the world, located in the Leibniz Rechenzentrum, Leibniz Supercomputing Centre, LRZ, near Munich, Germany) was dedicated to simulations investigating how candidate drugs work in a range of disease cases. The study was designed by a team…
Agastya Bhati, Shunzou Wan, David Wright, and Peter Coveney, have published a paper in the Journal of Chemical Theory and Computation titled “Rapid, accurate, precise and reliable relative free energy prediction using ensemble based thermodynamic integration”, you can read more about the related SuperMUC simulations here and about Thermodynamic Integration with Enhanced Sampling here. You…
The 14th International Workshop on Multiscale Modelling and Simulation will be running as part of ICCS 2017, which will take place in Switzerland. Please find the call for papers here, along with further details about the workshop. The deadline for short abstracts is December 15, 2016. The accepted papers will be included in the open-access…
Peter Coveney and Shunzhou Wan have published a paper “On the calculation of equilibrium thermodynamic properties from molecular dynamics” in the leading journal Physical Chemistry Chemical Physics. The paper appears on the cover of the issue along with the cover image and can be viewed here. The paper establishes the fundamental necessity for performing ensemble…
The first month of usage data for the Philosophical Transactions A theme issue on “Multiscale modelling at the physics–chemistry–biology interface” is now available. There were a total of 7921 article views in October, over 5000 of which were for Peter Coveney, Edward Dougherty, and Roger Highfield’s paper “Big data need big theory too”. It’s currently the…