The CompBiomed centre of excellence organised, in collaboration with the VPH Institute, a special session on the The role of exascale computing in computational biomedicine at the VPH2022 conference in Porto (PL) on Friday 9 September 2022. The session included four speakers from our consortium. Mariano Vasquez (BSC) showed concrete examples of how Alya can…
The ongoing coronavirus pandemic is having a profound impact on how we go about our day to day lives and is dominating world news and conversation (conducted from the recommended social distances, or preferably via video chat or social media). Since the outbreak was identified in Hubei Province, China in late December last year, the…
CompBioMed is active in a vast international consortium across Europe and USA working on urgent coronavirus research. Heading CompBioMed’s efforts in this collaboration is Prof Peter Coveney and the Centre for Computational Science (CCS) at University College London (UCL), together with Leibniz Rechenzentrum (LRZ) and Gauss Centre for Supercomputing (GCS) Director Prof Dieter Kranzlmüller. GCS@LRZ’s…
UKCOMES are hosting a meeting on “HemeLB: cardiovascular modelling and simulation in UKCOMES” centred around lattice Boltzmann simulations for blood flow. As part of the meeting, researchers at UCL will introduce and demonstrate the use of their HemeLB application and the progress they have made towards simulating the whole arterial tree. There will be talks…
Effective today, 1 March 2019, Prof Peter Coveney is professor by special appointment in the Informatics Institute at the University of Amsterdam (UvA). The chair, in Applied High Performance Computing, will run concurrently with his UCL appointment.
The Centre for Computational Science at UCL has been awarded an allocation of 25,000 Summit node hours through 31 July 2019. This is the equivalent, to about 15 million core hours on Titan, the former number one in the Top 500 list of supercomputers, which we have been working on for over a year. The…
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.…
Peter Coveney’s group at UCL have had a paper accepted for a talk IEEE eScience 2018. The paper is about “Concurrent and Adaptive Extreme Scale Binding Free Energy Calculations”. The IEEE eScience conference 2018 takes place in Amsterdam on 29 October – 1 November 2018.
Our work executing and managing large and complex campaigns of ligand binding simulations (using our domain specific middleware, HTBAC) has won the 11th IEEE International Scalable Computing Challenge (SCALE 2018) at the IEEE/ACM International Symposium on Cluster, Cloud, and Grid Computing (CCGrid) 2018 held in Washington DC. The prize rewards real-world problem solving using computing…
Deadline extended to Feb 1st 2018! Call for papers for the Multiscale Modelling and Simulation Workshop, 15th edition. The workshop will be held at the International Conference on Computational Science, Wuxi, China, home to the world’s largest supercomputer, on 11-13 June 2018. For more information, follow the link