Press cutting: The taste of success

Professor Sally Price [UCL Chemistry] is taking advantage of the National Grid Service's ability to store and share data.

She leads a project to develop a computational method for predicting the many crystal structures that an organic molecule can adopt. …

Being able to predict crystal structure is an important goal for the chemical industry because the action of an organic molecule depends not only on its chemical composition but also on its physical shape. For example, the crystal structures in cocoa butter can affect the taste of chocolate. …

Predicting crystal structure is computationally demanding. It involves identifying the most stable structures for each molecule studied out of numerous possibilities. Work at UCL resulted in a method that uses a variety of programs to estimate the properties of all these possibilities. …

The method has had some notable successes, most recently with the prediction of a new solid form of progesterone, a hormone used in oral contraceptives and hormone replacement therapy. …

Earlier successes included the prediction of previously unknown crystal structures for aspirin and the Alzheimer's drug piracetam, which were later (or independently) found experimentally. …

Judy Redfearn, 'Times Higher Education Supplement'