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…
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.…
The CompBioMed code HemeLB, developed at UCL was assessed by the POP Centre of Excellence to determine scaling ability of the code on SuperMUC-NG at LRZ. Peter Coveney and Jon McCullough at UCL worked with Brian Wylie at Jülich Supercomputing Centre to enable this assessment. This audit examined strong scaling of HemeLB on the SuperMUC-NG…
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…
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…
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…
Are you interested in developing research software and facilitating reproducible research through collaborations across the whole spectrum of University research areas? We are looking for a new member of the growing Research Software Engineering (RSE) team, who ideally has a keen interest in HPC and cloud computing. The candidate will be highly passionate about developing…
CompBioMed’s 10th webinar took place on 9 September 2019: HemeLB – Simulation of cardiovascular flow on high performance computers Blood flow throughout the human body is an inherently complex and multiscale process, encompassing the fields of physics, chemistry, biology and medicine. Understanding and making reliable predictions about these flows as it occurs within a given…
The UCL Centre for Doctoral Training in Molecular Modelling and Materials Science is offering a 4-year fully funded studentship in collaboration with Hexcel (http://www.hexcel.com) to a highly motivated candidate to start in September 2019. The student will develop and implement the multiscale modelling methodologies required to investigate polymer nanocomposites with particular focus on epoxy-resins, while…