Rosetta enZdes: Ligand Parameters and Rotamer Libraries

Yes, when executing enZdes, ligand parameters and rotamer libraries are prepared. enZdes is a protein-ligand interaction prediction algorithm within the Rosetta software suite. It requires Rosetta parameter files and libraries to compute the interaction energy between a protein and a small molecule. The ligand's parameter file contains chemical information, charges, and other properties of the small molecule. Rotamer libraries provide conformational information about the small molecule, used to predict its conformation within the protein. During enZdes execution, Rosetta automatically prepares the ligand's parameters and rotamer libraries based on its chemical structure and the protein's structural information.