By Richard Norman

The BioExcel Ambassador Program is all about reaching out to the biomolecular modelling and simulation community across Europe, especially in those areas which traditionally have not experienced a strong presence with regards training and support in the use of our software.

Together with our colleagues at the National Competence Centres for High Performance Computing (NCC) in Slovakia, Austria, Czech Republic and Hungary we organised a one and half day workshop in the beautiful city of Bratislava which was attended in person by over 20 individuals, with about the same number of online participants. Before the workshop we ran a survey to understand which core software and topics participants wanted to focus on, with the results showing that GROMACS and HADDOCK were the most popular.

On the first day of the workshop Alessandra Villa provided an introduction to Molecular Dynamics and GROMACS, and covered the theory of how to optimize runs on CPUs and GPUs. Our colleagues at NCC Slovakia, Lucia Demovicova and Jozef Federic, and NCC Austria, Claudia Blaas-Schenner, ensured everything ran smoothly and provided access and support for all users on the Devana HPC system. Farzaneh Jalalypour instructed participants during the hands-on session to run the membrane protein tutorial and the GROMACS on HPC tutorial developed by Szilárd Páll which had been adapted to run on the Devana HPC system by Cathrine Bergh.

On day two, Alexandre Bonvin provided an introduction to integrative modelling and HADDOCK, and supported by Marco Giulini guided participants through the HADDOCK3 antibody-antigen complex docking tutorial.

We would like to thank all the participants, trainers and organisers. Our plan is to continue working with our Ambassadors and hold another workshop next year in one of the following European regions: Nordics, Atlantic, Adriatic, Hellenic. We are open to suggestions and hope to see you there!

Since we launched our Ambassador Program in June of 2023, we have created an Ambassador Council with members from 12 different European countries and we are aiming to bring on board some more in the coming months. Members of leading academic or government institutions working in the field of computational biomolecular modelling and simulations who are interested in proactively engaging with the local/national research communities to promote BioExcel’s activities, provide insights into their needs and will work with BioExcel to organise national/regional training events are encouraged to get in touch with us: