PhD Studentship in Molecular Modelling of Pharmaceutical Solids program
PhD Studentship in Molecular Modelling of Pharmaceutical Solids
Posted by: University of Bradford
Posted date: 2011-May-09
Location: UK
PhD Studentship in Molecular Modelling of Pharmaceutical Solids
EPSRC Industrial CASE Award
Cambridge Crystallographic Data Centre
in collaboration with the University of Bradford
Project: Crystal structure prediction of salts
Supervisors: Dr Peter Galek (CCDC), Dr Frank Leusen (Bradford), Dr John Kendrick (Bradford)
Closing date: 30 June 2011This 3½ year PhD research project is a collaboration between the Cambridge Crystallographic Data centre (CCDC), an independent research organisation associated with the Department of Chemistry, University of Cambridge (www.ccdc.cam.ac.uk), and the University of Bradford (UoB; www.bradford.ac.uk). The doctoral student will be based at UoB but will have the opportunity of industrial placement at CCDC.
The failure to be able to predict crystal form was labelled “a scandal” by John Maddox, editor of Nature, in 1988. This failure has resulted in pharmaceutical companies losing many hundreds of millions of dollars because they did not appreciate that the pharmaceutical form they were developing was not stable with respect to a less soluble and less tractable form. Researchers at the UoB are at the forefront of applying world leading technology in crystal structure prediction (CSP) as evidenced in the last two CSP Blind Tests (see Angew. Chem. Int. Ed. 2008 (47) 2427). Nevertheless a range of difficulties remain to be tackled before this becomes a solved problem.
Many pharmaceuticals are formulated as salts to enhance their physical properties. CSP of salts is difficult because salts have, among other complexities, two independent ions which makes searching for potential stable crystal structures time consuming. To address the problem, this research project will develop and validate algorithms to limit the range of the CSP search to those structures that fall within the statistical distribution of salt bridge geometries observed in the vast number of experimental crystal structures stored in the Cambridge Structural Database (CSD). The key objective of this project is to deliver a validated approach whereby CSD derived information can be integrated into a CSP package to steer the prediction of molecular salt structures.
The studentship offers the opportunity for a gifted individual to work on a problem of great significance, supported by two scientific groups of world standing. The candidate should have a first or upper second Bachelor of Science degree in chemistry, physics or a similar discipline. A familiarity with crystallography or molecular modelling, or computer programming ability, would be useful additional experience. You will gain experience in a wide variety of computational methods, database searching tools and statistical analysis methodology in a discipline which is of direct relevance to the pharmaceutical and fine chemicals industries. There will also be opportunities to interact with other groups within UoB and CCDC.
The 3½ year project is fully funded by the CCDC and the Engineering and Physical Sciences Research Council (EPSRC) and was awarded by the Chemistry Innovation Knowledge Transfer Network to CCDC in collaboration with the University of Bradford. To be eligible for a full award, applicants must have a relevant connection with the UK (usually established by residence). See http://www.epsrc.ac.uk/PostgraduateTraining/StudentEligibility.htm for full eligibility details. This studentship will be paid at the current Research Council rate plus fees.
Further details and application forms can be obtained from Shamim Haider, telephone 01274 235952, email slsresearchoffice@bradford.ac.uk. For informal enquiries contact Dr Frank Leusen, 01274 236144 or email f.j.j.leusen@bradford.ac.uk