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Wednesday, April 06, 2022

Virtual Chemical Reaction Design

ew approaches to chemical design

Chemical Reaction Design Goes Virtual

Hokkaido University (Japan),March 14, 2022

A virtual ligand-assisted (VLA) screening method developed by researchers at Japan's Hokkaido University could reduce time spent on trial and error during transition metal catalyst development. The VLA screening method surveys a wide range of values for different properties to determine the most promising features of ligands, which are molecules bonded to the central metal atom of a catalyst. Virtual ligands mimic the presence of real ligands, but rather than being described by numerous individual constituent atoms, they are described using only their steric (space-filling) and electronic properties. Researchers then generate a contour map detailing the combination of steric and electronic effects a ligand should have to best catalyze a specific reaction, so chemists only must test real ligands meeting this criteria. "As the VLA screening can be conducted in silico, it would save a lot of time and resources in the lab," said Hokkaido's Satoshi Maeda.  ... '

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