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, CPMD).