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