Computer-aided enzyme engineering and drug discovery show great potential, but there are still several challenges to overcome including efficient consideration of protein-ligand flexibility and an accurate description of interactions with metal ions. These topics are addressed here by the development of two new algorithms EnzymeMatch and DynaBiS to identify potential biocatalysts and their ligand binding sites, as well as a benchmarking study and application studies of metalloproteins in biocatalyst development and drug discovery settings.     «

Computer-aided enzyme engineering and drug discovery show great potential, but there are still several challenges to overcome including efficient consideration of protein-ligand flexibility and an accurate description of interactions with metal ions. These topics are addressed here by the development of two new algorithms EnzymeMatch and DynaBiS to identify potential biocatalysts and their ligand binding sites, as well as a benchmarking study and application studies of metalloproteins in biocata...     »