Workshop on BioExcel Software Tools

11 Feb 2026, 08:30 → 12 Feb 2026, 14:00 Europe/Ljubljana

Workshop on BioExcel Software Tools

 

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.

 

 

For more information, write to: bioexcel.ae-lj@ki.si

Wednesday 11 February

08:30 Registration

09:15 Opening

1 Lecture: BioExcel Building Blocks (BioBB), a software library for interoperable biomolecular simulation workflows

10:30 Break

2 Practicals: Protein MD setup & Automatic Ligand Parameterization

13:00 Lunch

3 Lecture: Integrative modelling with HADDOCK

15:30 Break

4 Practical: HADDOCK tutorial on antibody-antigen modelling

19:30 Social dinner

Thursday 12 February

5 Lecture: Introduction to alchemical free energy calculations

11:00 Break

6 Practical: Tutorial on ligand modifications with PMX

13:00 Lunch