This 1.5-day organized workshop within Adriatic Edition of Bioexcel offers a hands-on introduction to modern computational tools and workflows in biomolecular simulations. Participants (primarily from Italy, Croatia and Slovenia) will explore key software frameworks such as BioExcel Building Blocks (BioBB) for setting up reproducible molecular dynamics workflows, and gain practical experience with protein MD setup and automatic ligand parameterization. Further two topics of the workshop cover integrative modelling with HADDOCK, including a tutorial on antibody–antigen complex modelling and alchemical free energy calculations, followed by a PMX-based practical on ligand modifications.
Through a combination of lectures and guided tutorials, the workshop provides both theoretical grounding and practical skills best suited for PhD students and young researchers in computational biology and molecular modelling.
Prerequisites:
- working knowledge of Linux,
- basic familiarity with molecular modeling software.
Date: 11-12 February 2026
Location: Ljubljana, Slovenia
Venue: National Institute of Chemistry, Ljubljana, Slovenia
Room: Grand Lecture Hall, National Institute of Chemistry (Map)
Format: On-site
Fee: 70€ (to be paid after application is accepted; fee includes workshop participation, three coffee breaks and two lunches)
Topics: see Contribution list
Participation: 40 applicants will be selected for on-site participation. Applicants from Croatia, Italy and Slovenia will be prioritized for on-site participation. We can only accept participants from EuroHPC Joint Undertaking member institutions. In our selection, we will account for geographical and gender distribution. A letter of motivation needs to be handed in when registering (see form). Participants will need to bring a laptop for participating for the tutorial session and refresh their Linux skills. We recommend reviewing this introduction to the UNIX shell.
Registration starts: 5 November 2025
Registration ends: 30 November 2025
Acceptance: 10 December 2025
Payment deadline: 10 February 2026
