Directory
Biomolecular computer simulations
To gains insight into the structure and (thermo)dynamics of proteins and their interactions we apply the following technologies:
Conformational free-energy calculations to quantify the conformational flexibility of proteins,- Enhanced sampling techniques to encompass the conformational space accessible to proteins and their interactions,
- In-silico docking to probe interactions between proteins,
- Alchemical free-energy calculations to quantify the impact of mutaions/post-translational modifications on Protein-protein interactions.