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.
