New approach to molecular modelling
means of improving rational drug design by allowing direct
measurement of the wavefunction of large molecules.
A technique known as electron momentum spectroscopy may provide a means of improving rational drug design by allowing direct measurement of the wavefunction of large molecules.
The research was a collaboration between researchers at three Australian universities (Flinders, Swinburne and Australia National University), the Commonwealth Scientific and Industrial Research Organisation and the University of Heidelberg in Germany.
Michael Brunger from Flinders, one of the researchers behind the project, said: "We showed that EMS can be successfully used to study larger molecules. Drugs are generally made up of lots of large molecules and so we believe EMS will be of real use to rational drug design and the drug industry."
Wavefunction is a mathematical function that contains information about the physics, chemistry and biology of a molecule. It is usually estimated using complex mathematical algorithms, such as density functional theory (DFT), and is used for quantitative structure activity relationship or QSAR studies, a commonly used approach to rational drug design.
EMS provides a measure of the electron patterns on the surface of large molecules. In this study, EMS was used to approximate the wavefunction of a test compound, stella-2,6-dione, and was found to be as reliable as DFT in determining a range of characteristics for which data is available. This provides evidence that the technique may also be of value in estimating those properties of a molecule that cannot be measured experimentally.
