We want to develop methods to calculate binding free energies at the quantum chemical (QM) level.
In the first step, we will expand the QM system to also include a small part of the protein and water.
We can then work on improving MM and semi-empirical QM methods to be more similar, e.g. with machine learning.
In parallel with this, we will work in collaboration with experimental groups, mainly NMR and crystallography, to study ligand binding.