CompBioMed and Coronavirus

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 role in the collaboration has been endorsed by the German government and GCS has already provided major supercomputing resources for the COVID-19 work, including an initial allocation of 10 million core hours on SuperMUC-NG at LRZ. CompBioMed international partner Rick Stevens and Argonne National Laboratory (ANL) is coordinating the American side of the international collaboration, while Peter Coveney is coordinating on the European side. The consortium is collectively redirecting substantial research effort and funding to swiftly focus on computational investigations that will improve our understanding of the SARS-CoV-2 virus and the associated COVID-19 disease, and accelerate the development of treatment options, including antiviral drugs and vaccines.

The work of the consortium includes bioinformatics analysis and simulation, molecular modelling, electronic structure calculations, epitope analysis, machine learning, epidemiological studies, and the creation and hosting of a growing collection of relevant datasets. Six different areas of research (see the links at the bottom of the page) are being undertaken: computational drug screening, epitope analysis, drug toxicity, computational epidemiology, virus evolutionary analysis and host response analysis. CompBioMed partners UCL and GCS@LRZ are initially focusing on computational drug discovery through molecular modelling and machine learning.

Image of SuperMUC-NG, supercomputer at Leibniz Supercomputing Centre of the Bavarian Academy of Sciences.

We are interested in additional contributors to these efforts. If you wish to contribute, please get in touch by emailing Dr Hugh Martin (h.s.martin “at” ucl.ac.uk) with your name, institution, a one-paragraph summary of your area of expertise, and up to 5 of your most relevant publications, making clear which of the 6 areas of coronavirus research you are seeking to contribute to in this consortium.

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