This is a request for extension of naiss2026-3-203, mainly for GPU use. The application is still rather moderate. We can use NVIDIA GPUs on alvis instead of dardel. AMD gpus were used on dardel before and we'll be happy to stay there. The request can extend naiss2026-3-203, without generating a new project at your discretion. The main aim of this project is to analyse the binding energies of ligands (drugs or metal ions) within proteins by use of computational methods. This is carried out by executing and developing quantum mechanical methods to decompose the binding energy and by running molecular dynamics simulations. More recently, we also use QM/MM methods and ML to study protein-ligand interactions.