Sarah Price Ph.D.

Price, Sarah
Position Department / Business Unit
Professor Department of Chemistry
Institution Disciplines
University College London Chemistry
City State / Provence
London
Country Website
United Kingdom link
Fax
+44 020 7679 7463
  • Intermolecular & Electrostatic forces.
  • Model non-bonded potentials
  • Molecular crystal structure prediction
  • Polymorphism
  • Properties of crystals of organic molecule
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 p - p 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. We are developing these models against the most sophisticated ab initio calculations of the various contributions to the intermolecular potential, in collaboration with Prof Anthony Stone in Cambridge.

Understanding and predicting organic crystal structures:

We are using realistic model intermolecular potentials to find the low energy crystal structures for organic molecules. This approach has been successful in predicting several crystal structures, though often there are more energetically feasible crystal packings than known polymorphs. We are therefore studying the dynamic structures, morphologies and mechanical properties of organic molecular crystals, seeking an understanding of polymorphism. 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.

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