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Course content
Docking and HADDOCK
- Integrative modeling of biomolecular complexes
- HADDOCK tutorial
Molecular Dynamics Simulations
Simulation workflows with BioBB
- Simulation workflows with BioBB
- Tutorial – Protein-Complex MD Setup with Jupyter Notebooks and BioBB.
Introduction to QM/MM
- Introduction to QM/MM
- Tutorial – Introduction to QMMM simulations using GROMACS-CP2K Interface
Enhanced Sampling Methods
- Modeling molecular recognition through enhanced-sampling methods
- Tutorial – Metadynamics
Free energy calculations
- Introduction to alchemical free energy calculations using PMX
- Applications of alchemical free energy calculations
Trainer biographies
Technical help sheet
Further learning
Your feedback

Simulation workflows with BioBB

This section focuses on using workflows to run your molecular dynamics simulations, including a practical session which details a step-by-step guide to using BioExcel Building Blocks for this.

Computational biomolecular simulation workflows with BioExcel building blocks (BioBB)
BioBB tutorial

Biomolecular simulations

Simulation workflows with BioBB