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Pharmaceutical crystal structure prediction and modelling


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  Prof Graeme Day  Applications accepted all year round

About the Project

TMCS is an EPSRC Centre for Doctoral Training operated by the Universities of Oxford, Bristol and Southampton.

In year one you will be based in Oxford with a cohort of around 12–15 other TMCS students, and will receive in-depth training in fundamental theory, software development, and chemical applications, delivered by academics from all three Universities. Successful completion of the year-one program leads to the award of an Oxford MSc, and progression to the 3-year PhD project based in Southampton, and detailed below.

Pharmaceutical crystal structure prediction and modelling

We are seeking applicants for a student on this programme who will be jointly funded by Pfizer and the Cambridge Crystallographic Data Centre (CCDC). Following year-1 CDT training at Oxford, the student will carry out their doctoral research at the University of Southampton, under the supervision of Professor Graeme Day, developing computational tools and the use of the Cambridge Structural Database for crystal structure prediction in order to advance the goal of digitally designed pharmaceutical materials. The project will provide the opportunity to validate these tools against pharmaceutically relevant compounds.

This successful applicant will benefit from the cohort-centred training programme, as well as close interaction with Pfizer scientists and the research group at the CCDC. The student will be trained in the use of start-of-the-art crystal structure modelling methods, use of the Cambridge Structural Database and related software tools. There will be opportunities to spend time at both the CCDC and Pfizer as part of the research programme.

How to apply:
Please make an online application for this PhD position at

Candidate requirements:
UK or EU citizen fully funded
Successful applicants to TMCS typically hold a first class honours degree (or equivalent) in Chemistry or a closely related discipline.

Project queries: Professor Graeme Day, [Email Address Removed]
TMCS queries: [Email Address Removed]

Funding Notes

UK or EU citizen fully funded


Successful Prediction of a Model Pharmaceutical in the Fifth Blind Test of Crystal Structure Prediction, International Journal of Pharmaceutics, 418, 168-178 (2011).
Powder Crystallography of Pharmaceutical Materials by Combined Crystal Structure Prediction and Solid-State 1H NMR Spectroscopy, Phys.Chem.Chem.Phys., 15, 8069 (2013).
Static and lattice vibrational energy differences between polymorphs, CrystEngComm, 17, 5154-5165 (2015)

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