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

Enzymes are tremendously proficient catalysts, which can be used as extracellular catalysts
for a whole host of processes, from chemical synthesis to the generation of novel biofuels …

Enzymes are powerful biocatalysts, however, so far there is still a large gap between the
number of enzyme-based practical applications and that of naturally occurring enzymes …

Highlights•We compare catalytic properties of computationally designed versus native
enzymes.•We identify many strengths and difficulties of current enzyme design methods.•We …

Highlights•Concepts of enzyme engineering.•Novelty in silico methods and
tools.•Bioinformatics for stability prediction.•Molecular modelling for mechanistic studies.•De …

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 …

The de novo design of enzymes with activities not found in natural biocatalysts is a major
challenge for molecular biology. Sophisticated computational methods have recently led to …

Computational protein design is not a new field: The earliest examples of computational
design studies date back roughly three decades, focusing on constructing new ligand …

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 …

Computational enzyme design has emerged as a promising tool for generating made-to-
order biocatalysts. In addition to improving the reliability of the design cycle, current efforts in …