Computational enzyme design is a promising technique for producing novel enzymes for
industrial and clinical needs. A key challenge that this technique faces is to consistently …

Protein design and engineering are crucial for advancements in biotechnology, medicine,
and sustainability. Machine learning (ML) models are used to design or enhance protein …

Modeling the conformational heterogeneity of protein-small molecule systems is an
outstanding challenge. We reasoned that while residue level descriptions of biomolecules …

Several industrially relevant catalytic strategies have emerged over the last couple of
decades, with biocatalysis gaining lots of attention in this respect. However, this type of …

De novo protein design has been greatly accelerated by the advent of generative models of
protein structure. While more coarse-grain tasks such as backbone generation are …