Introduction This Rough Guide is a Crib Sheet for improving the efficiency of parallel software for future supercomputers, and was last updated 17th February, 2023 by g.pringle@epcc.ed.ac.uk. This guide first appeared as an appendix of a CompBioMed deliverable [1]. This guide was then updated and appeared as an appendix for the CoE EXCELERAT deliverable [2].…
Researchers from the Brunel University have developed a simulation tool that models the viral spread at the sub-national level, the “Flu And Corona virus Simulator” (FACS). FACS incorporates geospatial data from open sources to single building resolution within small predefined regions. Using FACS, the researchers have modelled the spread of Covid-19 at the local level…
In our previous blog posts we have highlighted in the work of the Argonne National Laboratory (ANL) and Barcelona Supercomputing Center (BSC) that High Performance Computing (HPC) resources are an invaluable research tool. Much like their counterparts and colleagues around the world, Japan’s top scientists are now refocusing and accelerating their research efforts towards addressing…
CompBioMed partners and academics from other research facilities are carrying out research to address the fundamental biological mechanisms of both the SARS-CoV-2 novel corona virus and the COVID-19 disease it causes. The ongoing research also includes an attempt to target the entire viral proteome (entire complement of proteins that is or can be expressed by…
The use of certain drugs can disturb the rhythm at which hearts beat. This disruption can have toxic effects on the heart, which are particularly dangerous for those with underlying medical conditions. Two drugs which are known to have proarrhythmic effects are the antimalarial drugs azithromycin and hydroxychloroquine. Azithromycin and hydroxychloroquine are thought to be…
The use of existing pharmaceutical to treat COVID-19 has several potential benefits over the development of new drugs from the group up, not least that much shorter clinical trials would be needed and production on industrial scales has already been realised in many cases. Andrew Potterton, a PhD student at UCL and Evotec, described to…
Here at CoronaBlog, where we will be providing regular news and updates on the research activities of the CompBioMed members, their collaborators, and the wider scientific community, we have established several other resources to provide information and aid in the COVID-19 research efforts: CompBioMed and Coronavirus provides an overview of the current CompBioMed activities, highlighting the…
There are tens, perhaps hundreds of billions of compounds which can be utilised by the pharmaceutical industry in the development of new drugs. An exhaustive exploration of more than a handful experimentally is impossible, modern computational techniques are however now beginning to lead the way. Quantum Chemical calculations run on High Performance Computers (HPCs) allow…
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…