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Welcome back to our Newsletter following the summer break. We are pleased to announce our first workshop from the Ambassador Program which will take place in October. Earlier this month we released two new GROMACS tutorials and next week we will restart our webinar series with a presentation on a powerful computational chemistry workflow from AstraZeneca. We highlight two software publications connected to the new modular version of HADDOCK and some high-impact publications from some of our partners. Our collaboration with ELIXIR is developing a set of FAIR workflows to characterise and analyse native proteins. Finally, if you would like to know more about BioExcel be sure to watch our new BioExcel video which highlights the importance and value of the work we do. Check out the articles below for more information.
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BioExcel and EuroCC workshop
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In collaboration with the National Competence Centres in Austria, Czechia, Slovakia and Hungary we are pleased to announce our first workshop from the Ambassador Program. The one and a half day workshop is open to all participants from EuroHPC Joint Undertaking members and will take place face-to-face from 18-19 October in Bratislava, Slovakia and online. The workshop will focus on GROMACS and HADDOCK and you can find further information and how to register by following the link to the event page on the BioExcel website.
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New GROMACS tutorials
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Webinar: Maize workflows
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We will restart our webinar series on 5 September with a presentation by Thomas Löhr from AstraZeneca who will talk about a powerful new workflow manager being developed at AstraZeneca to manage complex drug design pipelines. Find out more and register to hear this exciting presentation.
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Software publications: new DeepRank version and ARCTIC-3D
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We highlight two pre-print publications from Alexandre Bonvin's group at University of Utrecht, both of which have connections with HADDOCK3, the new BioExcel-funded modular version of HADDOCK. The new version of DeepRank greatly improves the performance and usability of the software and opens up new application opportunities, e.g. for antibody-antigen complexes. ARCTIC-3D is a fast and user-friendly data mining and clustering software to retrieve data and rationalise the interface information associated with protein input data.
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BioExcel publication highlights
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Of particular interest to those working on simulating DNA is a manuscript currently under review presenting a novel coarse-grained model of DNA capable of back-mapping the structure to all-atom resolution through a machine learning algorithm and thus, reproducing all-atom dynamics at a much lower computational cost.
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Collaboration: FAIR workflows to characterise conformational states of proteins
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New BioExcel video
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The BioExcel Centre of Excellence has been running since 2015 and much has happened during that time, but we have always remained true to our mission: "Provide Life Sciences researchers with high-quality, user-friendly software. Increase their expertise and skills. Strengthen the community." In our new video you can find out more about why our work is critical for Life Science researchers to fully exploit the advances in available computing power and the impact it is having in key areas like drug discovery.
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Request: please acknowledge BioExcel support
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We are passionate about providing high quality support to users of our codes and have done so for many years. We have a small favour to ask those who have received this support and read this message.
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Please take a moment to acknowledge the BioExcel Centre of Excellence as part of your dissemination through journals, presentations or other forms of communication. It would mean the world to us! Further, we would be delighted if you could drop us a quick email at team@bioexcel.eu to let us know how we have helped you. Thank you for your continued support!
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