Cover Feature: Tutorial Review on the Set‐Up and Running of Quantum Mechanical Cluster Models for Enzymatic Reaction Mechanisms (Chem. Eur. J. 60/2024)

In the QM cluster approach an extract from the active site of an enzyme is used to calculate the fast reaction processes and spectroscopic features of short-lived intermediates. In their Review (DOI: 10.1002/chem.202402468), S. P. de Visser, Chivukula V. Sastri and co-workers describe the recommended approaches to set up and select QM cluster models. Furthermore, a range of examples are given that have validated QM cluster models against experiment and highlight that the calculations can predict the correct selectivity and find a free energy of activation close to experiment.