Weizmann Institute of Science-led researchers have unveiled a computational workflow that crafts enzymes exhibiting catalytic efficiencies surpassing 100,000 M −1 s −1, achieving performance ...

In a recent article, researchers from the University of Jyväskylä, Finland, emphasize the importance of multiscale modeling of catalysis in understanding and developing (electro)chemical processes.

Researchers at Hokkaido University in Japan have developed a technique called Virtual Ligand-Assisted Optimization, or VLAO, to enhance the design and effectiveness of ligands, which are important ...

Many research groups are making significant progress in using artificial intelligence (AI) and machine learning methods to design feasible molecular structures with desired properties, but progress in ...

Creating complex molecules usually requires years of experience and countless decisions, but a new AI system is changing that ...

Optimization isn’t always about maximization: researchers at Tohoku University found a subtle rule where a bit of restraint ...