Category Archives: News

Coronavirus Resources Across CompBioMed

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…

Webinar on how AI in Computational Medicine is Leading The Charge in COVID-19 Drug Discovery

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…

Introducing the CoronaBlog

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 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…

Toward the first full scale virtual human simulation at the exascale.

A major effort is now underway to perform the first full scale 3-D high fidelity simulations of blood flow in the human vasculature. Led by Peter Coveney within his Centre for Computational Science (CCS) at University College London (UCL), this major, large scale team endeavour, involves colleagues and collaborators from across Europe and the USA.…

New opening: Research Fellow in Virtual Human Blood Flow Simulation

Applications are invited for a Research Fellow to work with Professor Peter Coveney in the Department of Chemistry at University College London. The successful candidate will join a very active inter-disciplinary group in the Centre for Computational Science, and will work on the development and deployment of medical and clinical applications of the lattice-Boltzmann method…

UCL methodology outperforms commercial solutions for protein-drug binding affinity calculations

A joint UCL / Janssen team has performed a statistically robust head-to-head comparison between the Centre for Computational Science’s high performance computational method, TIES, and that offered by a commercial provider, Schrödinger Inc, FEP+, for calculating relative free energies of binding of candidate drugs to target proteins. TIES and FEP+ use different so-called “alchemical” free…

Molecular Modelling for Schrödinger Suite Workshop @ LRZ

Drug Discovery with Schrödinger Suite This workshop will be an illustration of how Schrödinger’s modelling platform can be used in the context of present-day drug discovery programs. Using hands-on exercises and interactive presentations, we will guide you through an entire workflow with all steps ranging from target analysis and preparation over compound library enumeration to…