Abstract “Nanozymes” usually refers to inorganic nanomaterials with enzyme‐like catalytic
activities. The research into nanozymes is one of the hot topics on the horizon of …

Abstract Enzymes offering chemo-, regio-, and stereoselectivity enable the asymmetric
synthesis of high-value chiral molecules. Unfortunately, the drawback that naturally …

The global crisis of bacterial infections is exacerbated by the escalating threat of microbial
antibiotic resistance. Nanozymes promise to provide ingenious solutions. Here, we reported …

The computational study of enantioselective reactions is a challenging task that requires
high accuracy, as very small energy differences have to be reproduced. Quantum chemical …

Reversible and irreversible covalent ligands are advanced cysteine protease inhibitors in
the drug development pipeline. K777 is an irreversible inhibitor of cruzain, a necessary …

The catalytic reaction in SARS-CoV-2 main protease is activated by a proton transfer (PT)
from Cys145 to His41. The same PT is likely also required for the covalent binding of some …

This work was developed to explore the versatility of thermophilic esterase for decolorizing
raw molasses wastewater at high temperature and acidic pH. Combining covalent …

It has been observed that hydrolases such as cutinases have made significant
breakthroughs and achieved good results in catalyzing the enzymatic decolorization of …

Combined quantum mechanics/molecular mechanics (QM/MM) methods are increasingly
widely utilized in studies of reactions in enzymes and other large systems. Here, we apply a …

Ketoreductase enzymes (KRs) with a high degree of regio-and stereoselectivity are useful
biocatalysts for the production of small, specific chiral alcohols from achiral ketones …