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.
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