Predicting Molecular Properties

Nuclear Magnetic Resonance

function

understanding structure and dynamics of proteins and molecules

areas

environmental science

pharmaceutical science

materials science

hosters

members of CHAMPS at

Cardiff University

Imperial College

University of Leeds

University of Bristol

CHemistry and Mathematics in Phase Space

scalar coupling constant

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.

problems

make progress

designing molecules to carry out specific cellular tasks

designing better drug molecules to fight disease

challenge

apply predictive analytics

to chemistry and chemical biology