The Rosetta software for macromolecular modeling, docking and design is extensively used
in laboratories worldwide. During two decades of development by a community of …

The field of predictive chemistry relates to the development of models able to describe how
molecules interact and react. It encompasses the long-standing task of computer-aided …

Reaction rates of common organic reactions have been reported to increase by one to six
orders of magnitude in aqueous microdroplets compared to bulk solution, but the reasons for …

This Perspective discusses oriented external-electric-fields (OEEF), and other electric-field
types, as “smart reagents”, which enable in principle control over wide-ranging aspects of …

Enzymatic reactions and noncovalent (ie, supramolecular) interactions are two fundamental
nongenetic attributes of life. Enzymatic noncovalent synthesis (ENS) refers to a process …

Nanozyme is a collection of nanomaterials with enzyme-like activity but higher
environmental tolerance and long-term stability than their natural counterparts. Improving …

Enzymes are biocatalysts that speed up the chemical reaction to obtain the final valuable
product/s. Biotechnology has revolutionized the use of traditional enzymes to be applicable …

Catalyst discovery is increasingly relying on computational chemistry, and many of the
computational tools are currently being automated. The state of this automation and the …

Modern vibrational spectroscopy is more than just an analytical tool. Information about the
electronic structure of a molecule, the strength of its bonds, and its conformational flexibility …

The catalytic power of an electric field depends on its magnitude and orientation with respect
to the reactive chemical species. Understanding and designing new catalysts for …