Category Archives: News

CompBioMed paper published on Ensemble-Based Replica Exchange Alchemical Free Energy Methods

Ensemble-Based Replica Exchange Alchemical Free Energy Methods: The Effect of Protein Mutations on Inhibitor Binding Agastya P. Bhati, Shunzhou Wan, and Peter V. Coveney Journal of Chemical Theory and Computation (2018) DOI: 10.1021/acs.jctc.8b01118 Mutations enable proteins to tailor molecular recognition with small-molecule ligands and other macromolecules, and can have a major impact on drug efficacy.…

CompBioMed Joins eInfraCentral

eInfraCentral is a Coordination and Support Action funded under the EU’s Horizon 2020 framework programme. Its mission is to ensure that by 2020 a broader and more varied set of users benefits from European e-Infrastructures. The project answers researchers’ and service providers’ need for a catalogue and platform where all can browse, search, compare and…

17th PRACE Call for Project Access

There is a new batch of HPC resources available for our Centre of Excellence, as part of the reserve that PRACE has been applying to all the CoEs since the 12th Call for Project Access. This reserve is linked to the 17th PRACE Call for Project Access. Until 31 March 2019, the following allocations are…

CompBioMed2 proposal accepted

In March this year we were particularly busy finalising the CompBioMed2 proposal for the 2018-2020 call from the Commission for Centres of Excellence. In July we found that we are successful in this bid, and we have been working towards putting the Grant Agreement in place. We are excited to start this second phase of…

ELEM Biotech starts business

BSC’s spinoff company ELEM Biotech is born to commercialize on a Cloud-Deployed Software-as-a-Service basis the use of the HPC-based simulation code Alya for biomedical research. ELEM will become a Virtual Humans Factory, where in-silico trials can be performed thanks to a specifically designed user interface. Although ELEM’s first target will be the cardiovascular and respiratory…