The taste of success

Sally Price, Professor of Theoretical Chemistry at UCL, 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. The NGS hosts the results of these predictions in the Computed Crystal Structure (CCS) database. "Using the NGS has enabled us to store the many hundreds of data files and allows easy access for our users," Price says. …

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; each structure produces more than a dozen files. The files are stored in the CCS database together with metadata (data about the data) that detail how each study was done. 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. Subsequent experiments succeeded in making the predicted form, which is very stable. …

Judy Redfearn, 'The Times Higher Education Supplement'