Machine learning (ML) techniques applied to chemical reactions have a long history. The
present contribution discusses applications ranging from small molecule reaction dynamics …

In the early 2000s, Tawfik presented his 'New View'on enzyme evolution, highlighting the
role of conformational plasticity in expanding the functional diversity of limited repertoires of …

Enzymes are versatile catalysts and their synthetic potential has been recognized for a long
time. In order to exploit their full potential, enzymes often need to be re-engineered or …

QM/MM simulations have become an indispensable tool in many chemical and biochemical
investigations. Considering the tremendous degree of success, including recognition by a …

Activation heat capacity is emerging as a crucial factor in enzyme thermoadaptation, as
shown by the non-Arrhenius behaviour of many natural enzymes. However, its physical …

Highlights•Enzymes can be created by computational design and directed
evolution.•Insights from directed evolution:•Active-site organization by H-bonding networks …

We review the adaptations of enzyme activity to different temperatures. Psychrophilic (cold-
adapted) enzymes show significantly different activation parameters (lower activation …

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

Experiments and biomolecular simulations are revealing new and unexpected details of
how enzymes are adapted to specific temperatures. These findings are elucidating enzyme …

Enzymes are versatile and efficient biological catalysts that drive numerous cellular
processes, motivating the development of enzyme design approaches to tailor catalysts for …