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Registration for next year's BioExcel Summer School on biomolecular simulations and the 2025 Spring School in Computational Chemistry is now open. Registration is also open for our first webinar of 2025 which will take place in January. Read about some recent community news and the latest BioExcel software updates, including the beta release of GROMACS 2025 and the new BioBB release.
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Wishing you happy holidays!
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BioExcel Summer School 2025
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Set in a beautiful location this is a popular event primarily intended for PhD and post-doctoral researchers using or planning to use biomolecular modeling and simulation in their everyday research. Participants will learn to make use of the BioExcel flagship software and tools: GROMACS, HADDOCK, PMX and BioBB. The trainers, developers and/or experts in the use of the software will provide guidance and support. Participants will also be able to present their work during the scheduled poster session and the poster prize winners will be invited to present at a future BioExcel webinar. We can only accept participants from EuroHPC Joint Undertaking members.
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Comp Chem Spring School 2025
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If you are interested in a comprehensive, tutorial-style, hands-on, introductory and intermediate-level treatment of the essential methods for molecular modelling and computational chemistry using modern supercomputers then this event is for you.
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BioExcel software development update
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The beta version of GROMACS 2025 was released on 18 November with the official release planned for the end of January 2025. Major new features include an MDModule interface for the popular Plumed plugin, which simplifies building with Plumed and makes Plumed work with any future version of GROMACS without requiring modification. Support for neural network potentials has been added for potentials trained in PyTorch. Performance improvements include a native HIP backend, which provides better performance for AMD GPUs, and more thread parallelization of the domain decomposition and restraints, targeting modern many-core CPUs.
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A new BioBB release (2024.2) is available (BioBB Release Notes). All BioBB modules have been updated to 5.0.0+ version and extensions on the biobb_common module including new properties to rename/disable standard output/error files and sandbox (temporary) folders have been implemented. The BioBB library is now compatible with Python v3.9, v3.10 and v3.11 (BioBB Python Compatibility) with all BioBB's now following the Python3.9 typing (mypy). A new biobb_mem package, a BioBB category for protein-membrane systems MD trajectories analysis and manipulation, using tools like MDAnalysis, FATSLiM and LiPyphilic is available.
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Webinar: molecular docking
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On 28 January 2025 Attilio Vargiu from University of Cagliari will talk about "accounting for protein and ligand flexibility in molecular docking and virtual screening of challenging targets".
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Community: Nobel Prize in Chemistry 2024
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This year's Nobel Prize in Chemistry was awarded for work that's very close to home. Read this short piece where we congratulate the three winners and tell you more about how their work is relevant to ours.
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Community: Gordon Bell Prize
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Ambassador Program workshop: May 2025 in Sofia, Bulgaria
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As part of our Ambassador Program and in collaboration with our colleagues at the National Competence Centres for HPC in Bulgaria, Romania, Serbia and North Macedonia we are organising a workshop from 21 to 22 May 2025 in Sofia, Bulgaria. The workshop will cover the use of some of the core BioExcel software codes. Registration will open soon and you can find further information on our website.
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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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