Category Archives: News

UCL joins the EUDAT CDI Council

CompBioMed partner UCL was voted onto the the EUDAT CDI Council during the EUDAT Helsinki meeting on 23-27 Jan 2017. The EUDAT Collaborative Data Infrastructure (CDI) contributes to the work of the successful EUDAT initiative, to develop and maintain a persistent, long-lived data storage and sharing infrastructure that will run for at least 10 years.…

European HPC Summit Week 15-19th May 2017

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…

HITS Colloquium – Implementing Reproducibility in Computational Science

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…

CompBioMed Innovation Exchange Program

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…

Rapid, accurate, precise and reliable relative free energy prediction using ensemble based thermodynamic integration on SuperMUC

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…

CompBioMed Open Access paper published

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…