AM1/d parameters are derived for magnesium, optimized for modeling reactions in metalloenzymes. The parameters are optimized with a Monte Carlo procedure so as to reproduce the geometries and energies of a training set calculated with density functional theory. The training set consists of compounds with magnesium coordinated to the oxygen atom of typical biological ligands. Optimization of AM1...

Organophosphates constitute environmentally hazardous molecules that are commonly used in agriculture and various industries as chemical warfare agents. They extremely stable compounds with a half-life of up to thousands years. Because the lack protection against their harmful activities environment, recently intensive efforts have been made design synthetic for hydrolytic degradation. These in...

Biological nitrogen fixation by the nitrogenase enzymes has long been a touchstone for dinitrogen chemists.1,2 Both the enzymatic reduction and protonation of N2 mediated by these metalloenzymes (eq 1)3,4 and the industrial hydrogenation of N2 exemplified by the Haber-Bosch process (eq 2)5-7 employ transition metal-based catalysts to accelerate the thermodynamically feasible production of ammonia.

In recent years, artificial metalloenzymes (ArMs) have become a major research interest in the field of biocatalysis. With ability to facilitate new-to-nature reactions, researchers generally prepared them either through intensive protein engineering studies or introduction abiotic transition metals. The aim this review will be summarize types ArMs that been recently developed, as well highligh...