The design and improvement of enzymes based on physical principles remain challenging.
Here we demonstrate that the principle of electrostatic catalysis can be leveraged to …

AQME, automated quantum mechanical environments, is a free and open‐source Python
package for the rapid deployment of automated workflows using cheminformatics and …

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 …

The vision to control the charges migrating during reactions with external electric fields is
attractive because of the promise of general catalysis, emergent properties, and …

Improvement in intrinsic enzymatic features is in many instances a prerequisite for the
scalable applicability of many industrially important biocatalysts. To this end, various …

Self-assembled metallo-organic cages have emerged as promising biomimetic platforms
that can encapsulate whole substrates akin to an enzyme active site. Extensive experimental …

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

Although C–N bonds are ubiquitous in natural products, pharmaceuticals and
agrochemicals, biocatalysts forging these bonds with high atom-efficiency and …

Metal–organic cages are macrocyclic structures that can possess an intrinsic void that can
hold molecules for encapsulation, adsorption, sensing, and catalysis applications. As metal …

How tiny aqueous aerosol droplets significantly accelerate the atmospheric multiphase
reaction remains an open question. Here, we show both experimental and theoretical …