Workshop on BioExcel Software Tools
from
Wednesday, February 11, 2026 (8:30 AM)
to
Thursday, February 12, 2026 (2:00 PM)
Monday, February 9, 2026
Tuesday, February 10, 2026
Wednesday, February 11, 2026
8:30 AM
Registration
Registration
8:30 AM - 9:15 AM
9:15 AM
Opening
Opening
9:15 AM - 9:30 AM
9:30 AM
Lecture: BioExcel Building Blocks (BioBB), a software library for interoperable biomolecular simulation workflows
-
Adam Hospital
Lecture: BioExcel Building Blocks (BioBB), a software library for interoperable biomolecular simulation workflows
Adam Hospital
9:30 AM - 10:30 AM
10:30 AM
Break
Break
10:30 AM - 11:00 AM
11:00 AM
Practicals: Protein MD setup & Automatic Ligand Parameterization using BioExcel Building Blocks
-
Adam Hospital
Practicals: Protein MD setup & Automatic Ligand Parameterization using BioExcel Building Blocks
Adam Hospital
11:00 AM - 1:00 PM
1:00 PM
Lunch
Lunch
1:00 PM - 2:00 PM
2:00 PM
Lecture: Integrative modelling with HADDOCK
-
Victor Reys
Lecture: Integrative modelling with HADDOCK
Victor Reys
2:00 PM - 3:00 PM
3:00 PM
Break
Break
3:00 PM - 3:30 PM
3:30 PM
Practical: HADDOCK tutorial on antibody-antigen modelling
-
Victor Reys
Practical: HADDOCK tutorial on antibody-antigen modelling
Victor Reys
3:30 PM - 5:00 PM
7:30 PM
Social dinner (optional, TBD)
Social dinner (optional, TBD)
7:30 PM - 10:00 PM
Thursday, February 12, 2026
10:00 AM
Lecture: Introduction to alchemical free energy calculations
-
Sudarshan Behera
Lecture: Introduction to alchemical free energy calculations
Sudarshan Behera
10:00 AM - 11:00 AM
11:00 AM
Break
Break
11:00 AM - 11:30 AM
11:30 AM
Practical: Tutorial on ligand modifications with PMX
-
Sudarshan Behera
Practical: Tutorial on ligand modifications with PMX
Sudarshan Behera
11:30 AM - 1:00 PM
1:00 PM
Lunch
Lunch
1:00 PM - 2:00 PM