The summer school will include lectures and hands-on sessions on the following topics:

Molecular Dynamics simulations
Biomolecular Docking
QM/MM
Free energy calculations
Advanced sampling methods (metadynamics)

During the hands-on computer practicals you will work on a use case integrating the various topics above making use, among others, of the BioExcel flagship software (GROMACS, HADDOCK, PMX, CP2K).