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Pharmaceutical Materials

Organic Solid State, including Pharmaceutical Materials

The collaboration of S.L. Price and DA Tocher on developing a computational method of predicting the crystal structures and polymorphism of organic materials combines crystallisation screens and diffraction characterisation studies with the prediction of the energetically feasible structures. The organic molecules studied range from simple organics through to model molecules for pharmaceuticals, energetic materials, pigments and other speciality organic materials. The experimental studies within UCL involve manual crystallisation screens. Access to automated screens is available through collaboration at University of Strathclyde Pharmaceutical Sciences. Single crystal X-ray diffraction is the principle method of characterisation of samples at UCL, though characterisation of powders is done in collaboration with Dr Cockcroft. The group is the centre of a multi-disciplinary project “Control and Prediction of the Organic Solid State” (CPOSS) which includes automated polymorph screening, and solving structures from powder diffraction through using the computationally predicted low energy structures.

For further details on our progress on predicting and characterising organic materials, including a fuller publication list, please see www.cposs.org.uk.

Research funding mainly through the Basic Technology Program CPOSS grant.

1. Price, S. L. The Computational Prediction of Pharmaceutical Crystal Structures and Polymorphism. Adv. Drug Deliver. Rev. 2004, 56, 301-319.
2. Hulme, A. T.; Price, S. L. & Tocher, D. A. A New Polymorph of 5-Fluorouracil Found Following Computational Crystal Structure Predictions. J. Am. Chem. Soc. 2005, 127, 1116-1117.
3. Hulme, A. T. & Tocher, D. A. The Discovery of New Crystal Forms of 5-Fluorocytosine Consistent With the Results of Computational Crystal Structure Prediction. Cryst. Growth Des. 2006, 6, 481-487.
4. Karamertzanis, P. G. & Price, S. L. Challenges of Crystal Structure Prediction of Diastereomeric Salt Pairs. J. Phys. Chem. B 2005, 109, 17134-17150.
5. Nowell, H. & Price, S. L. Validation of a Search Technique for Crystal Structure Prediction of Flexible Molecules by Application to Piracetam. Acta Crystallogr. B 2005, 61., 558-568.


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University College London - Gower Street - London - WC1E 6BT - Telephone: +44 (0)20 7679 2000 - Copyright © 1999-2006 UCL
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