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BioExcel Activities 2023

Alessandra Villa & Rossen Apostolov, PDC

The BioExcel Centre of Excellence for Computational Biomolecular Research (BioExcel CoE, ) has been actively involved in supporting the biomolecular simulation research community for many years now. As a result of BioExcel’s successes in previous years, funding for the CoE was renewed for a further stage of the project, BioExcel-3, which began at the start of 2023. During 2023, the CoE has continued to provide support and training with activities such as the popular BioExcel summer schools and webinars and also introduced new initiatives, such as the Ambassador Programme.

Summer School

BioExcel Summer School lecturers and participants, 10-15 September 2023

The BioExcel Summer School is one of the centre’s most successful initiatives that targets early-stage researchers. This year’s summer school was held in Sardinia and ran from 10-15 September 2023, where the trainers and attendees were very excited to meet each other. The 2023 summer school ( ) covered topics such as molecular dynamics simulations, biomolecular docking, free energy calculations, advanced sampling methods, and BioExcel Building Blocks (BioBB). The school also featured guest lectures on quantum mechanics/molecular mechanics and machine learning, plus a poster session and a career session. You can read more about the 2023 school at bioexcel. eu/bioexcel-summer-school-on-biomolecular-simulations-2023-helping-to-develop-the-next-generation-of-computational-biomolecular-researchers . As is usually the case, there was a lot of positive feedback from the people who attended the school. This is a typical example of what the attendees thought were the best aspects of the school.

“In conclusion, the quality of teaching, the ratio of breaks/lectures, and the overall vibes made this summer school a life experience that I would forever cherish and recommend anyone to participate in.”

“The willingness of organisers and trainers to help and discuss many kinds of subjects. Having close interaction with colleagues at different levels of expertise and different backgrounds. Having and promoting a nice and healthy way of community.”

BioExcel Summer School “sands-on exercises” during outings to nearby beaches at Pula and Nora, September 2023

Ambassador Program

One of BioExcel’s strategies to achieve impact in the high-performance computing (HPC) life sciences community is through a newly launched Ambassador Program. The program aims to establish strong connections with the local communities in EuroHPC and to increase the uptake of HPC in general, as well as of BioExcel tools and expertise. One of the activities within the ambassador programme is the co-organisation of BioExcel workshops and training events tuned to the needs of the local communities. In principle, the BioExcel Summer School could be considered as one of the precursors of those activities as it provides a good general overview for researchers starting out in the biomolecular simulation area. In October this year, the first ambassador-driven workshop took place in Bratislava, where BioExcel co-organised a GROMACS-HADDOCK workshop ( ) tuned to the needs of the Hungarian, Austrian, Slovakian and Czech Republic research community. The local community was in charge of the logistics, while BioExcel provided trainers and training materials. You can read more about the workshop here: .

Participants at BioExcel Ambassador Programme workshop in Bratislava, Slovakia, 18-19 October 2023

Other Activities

BioExcel is involved in a lot of initiatives to support the biomolecular simulation community and PDC has been a leading force, not only in the Summer School and Ambassador Program, but also in many other activities such as: