magnetic interaction between two atoms in a molecule

The strength of this magnetic interaction depends on intervening electrons and chemical bonds that make up a molecule’s three-dimensional structure

Using state-of-the-art methods from quantum mechanics, it is possible to accurately calculate scalar coupling constants given only a 3D molecular structure as input. However, these quantum mechanics calculations are extremely expensive (days or weeks per molecule), and therefore have limited applicability in day-to-day workflows.

A fast and reliable method to predict these interactions will allow medicinal chemists to gain structural insights faster and cheaper, enabling scientists to understand how the 3D chemical structure of a molecule affects its properties and behavior.