Category Archives: Industrial Users

UCL and Sheffield demystify HPC for Biomedical Researchers – winning praise at SC’20

More than 350 people attended the virtual presentation at Supercomputing 2020 featuring the work done in remote training in the QIIME2 application by consortia members, UCL and the University of Sheffield. This project, which took place over a 4-month period with a 6-week live course, introduced medical students into HPC. Led by Andrea Townsend-Nicholson of…

The nUCLeus Hub: Scalable training in computational biomedicine

How can we provide sustainable and affordable HPC training to the next generation of life sciences graduates and future physicians during a global pandemic? This is the unforeseen question that instigated an ambitious collaboration between CompBioMed core partner University College London and associate partner Alces Flight at the start of the year, just at Europe…

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.…

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…

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