We have outlined enzyme discovery and design problems that cannot be carried out by current classical computers (Figure ). Quantum acceleration will be needed to address the lack of computing power for well-defined tasks. In looking for an early practical quantum advantage, it is best to consider the simulation of quantum-mechanical systems. This is the most natural application of quantum computers, where we aim to use a quantum computer to mimic the rules that describe physical microscopic quantum systems. These problems are computationally challenging for the same underpinning reason that quantum computers can be powerful . Once the milestone of quantum advantage in biocatalysis is met, we expect a rapid transformation of the entire domain, similar to what we recently experienced with machine learning for protein structure prediction.