Prof Sally Price
Research Overview
Intermolecular forces
Intermolecular forces determine the structure and physical properties of molecular solids and liquids, and play a major role in many biochemical processes, such as drug receptor binding. We are exploiting recent advances in the theory of intermolecular forces to derive highly accurate model intermolecular potentials from the ab initio wavefunctions of the molecules. The novel feature of these anisotropic atom-atom potentials is that they automatically represent the effects of lone pair and p electron density on the orientation dependence of hydrogen bonding and π - π interactions reliably. The resulting model potentials are more realistic, and mathematically sophisticated, than the isotropic atom-atom potentials that are generally used in molecular modelling. These methods led to the successful prediction of the crystal structure of C6H2Br2ClF in the 2007 international blind tests of crystal structure prediction, using a potential derived solely from quantum mechanical calculations on the isolated molecule and dimers.
Understanding and predicting organic crystal structures
We are developing various computational methods to predict the thermodynamically feasible crystal structures of organic molecules. This is aimed at designing new molecular materials, including diastereomeric resolving agents, and predicting polymorphism, the ability of a molecule to adopt more than one crystal structure, as an aid to pharmaceutical development.
An overlay of the computer prediction and experimental structure of
racemic progesterone, which was crystallised from the natural steroid
and synthetic mirror image, following the prediction that this specific
structure would form [1].
The develop of a computational method of crystal structure prediction is done in close collaboration with a large experimental program on finding and characterising polymorphs in the Control and Prediction of the Organic Solid State (CPOSS) Project. The CPOSS web-site gives more details of Sally's current activities and research group. In 2003, before CPOSS started, her group gave her the Sally Price Group Homepage which is kept for sentimental reasons, and also gives an idea of the applications of realistic intermolecular potentials to studying molecular recognition in biochemical processes.
