With advances in protein structure predictions, the number of available high-quality
structures has increased dramatically. In light of these advances, structure-based enzyme …

Computer-aided enzyme design is a field of great potential importance for biotechnological
applications, medical advances, and a fundamental understanding of enzyme action …

Computational protein design relies on several approximations, including the use of fixed
backbones and rotamers, to reduce protein design to a computationally tractable problem …

In this review we present a recently developed computational method to design de novo
enzymes. Starting from the three-dimensional arrangement of the transition state structure …

Developing enzymes with high catalytic activity solely based on computation is still a great
challenge in de novo enzyme design. Based on the complex active site model in which the …

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 …

The strategy of rational design to engineer enzymes is to predict the potential mutants based
on the understanding of the relationships between protein structure and function, and …

Computational enzyme design is an emerging field that has yielded promising success
stories, but where numerous challenges remain. Accurate methods to rapidly evaluate …

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 …

In order to improve the efficiency of directed evolution experiments, in silico multiple‐
substrate clustering was combined with an analysis of the variability of natural enzymes …