Sally Price’s group is concerned with modelling the intermolecular and intramolecular forces in organic molecules, such as pharmaceuticals, sufficiently realistically that they can be used for predicting the crystallization and solid state properties of the molecules.
The group has been developing computational “Crystal Structure Prediction” (CSP) methods, to generate the crystal energy landscape, the set of crystal structures of an organic molecule which are thermodynamically plausible as polymorphs. These are contrasted with experimental searches for polymorphs, mostly through the multi-disciplinary Basic Technology project “Control and Prediction of the Organic Solid State”, but also in collaboration with industrial scientists working in pharmaceutical development. These studies are developing the use of CSP methods as a complement to experimental searches for polymorphs. CSP can be used to aid structural characterisation of new polymorphs from powder diffraction data or solid state NMR data etc. It can also be used to suggest which new crystal structures could be found.
Since CSP often appears to predict more polymorphs than are observed, the group is seeking to determine which are artefacts of the approximations used in the CSP calculations, and which could be found if the right experiment were done, such as subliming onto an isomorphous template crystal, or crystallising under pressure or in a magnetic field. Thus, the group are interested in predicting the properties of organic crystals, such as solubility, morphology, elastic tensor, diamagnetic susceptibity, phonon, solid-state NMR and diffraction spectra etc.
Pharmaceutical Materials, Organic Materials, Distributed Multipole Analysis, Structure Prediction