Many computational enzyme design approaches have been developed in recent years that
focus on a reduced set of key enzymatic features. Initial protocols mostly focused on the …

Rising demands for enzymes in biotechnological applications have fueled efforts to tailor
their properties towards desired functions, such as activity, selectivity, and stability …

The incorporation of small-molecule transition state structures into protein design
calculations poses special challenges because of the need to represent the added …

Recent work has demonstrated that computational enzyme design can generate active
catalysts. 1–3 Although the progress is encouraging, the future will be brighter for this new …

Highlights•Enzymes are increasingly used in technological applications but often require
prior optimization.•Computational tools save time and effort in protein engineering …

The free energy landscape concept that describes enzymes as an ensemble of differently
populated conformational sub-states in dynamic equilibrium is key for evaluating enzyme …

Recent years have witnessed an explosion of interest in understanding the role of
conformational dynamics both in the evolution of new enzymatic activities from existing …

We review the standard model for de novo computational design of enzymes, which
primarily focuses on the development of an active-site geometry, composed of protein …

A general approach for the computational design of enzymes to catalyze arbitrary reactions
is a goal at the forefront of the field of protein design. Recently, computationally designed …

Enzymes are the natural catalysts that execute biochemical reactions upholding life. Their
natural effectiveness has been fine-tuned as a result of millions of years of natural evolution …