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Understanding crystal structures and hydrogen bonding motifs in Active Pharmaceutical Ingredients using powder diffraction and computation

  • Full or part time
    Dr K Shankland
  • Application Deadline
    Friday, May 03, 2019
  • Funded PhD Project (UK Students Only)
    Funded PhD Project (UK Students Only)

Project Description

Crystal structures provide knowledge of the stereochemistry, chemical connectivity and 3-dimensional conformation of active pharmaceutical ingredients (APIs) and give insights into their physical properties (e.g. solubility). This knowledge is useful during all stages of a drug development programme, yet in many cases, it is not possible to grow large enough single crystals of the APIs, preventing the use of conventional single-crystal X-ray diffraction techniques. In such cases, crystalline powders can still be obtained, and powder X-ray diffraction can be used to allow crystal structure determination from the powder diffraction data.
Johnson Matthey and Reading School of Pharmacy have entered into strategic collaboration in the specific area of solid-state characterisation of APIs, an area that has strong relevance to the increasingly important research theme of Health. The aim of this project is to demonstrate that the crystal structures of complex molecular materials of interest can be determined using a combination of readily-accessible experimental techniques; and when combined with computational methods, give results that are as robust as those obtained using single-crystal X-ray diffraction. Working on a themed set of molecular materials of industrial importance, the student will collect experimental data using techniques including X-ray diffraction, solid-state NMR and other spectroscopic methods, and analyse that data with a wide variety of software, including computational chemistry packages. There will also be opportunities to carry out work at central facilities, such as the Diamond Light Source in Oxfordshire.
The University of Reading and Johnson Matthey have considerable and complementary expertise in the above techniques and analysis methods, enabling the student to receive excellent training in all of them. Within the project, there is considerable scope for the student to focus upon developing crystal structure determination methodologies and to gain insights into how best to combine information from a variety of experimental and computational methods to achieve the most reliable structures.
The successful candidate will be based at the University of Reading but will also spend time at Johnson Matthey Technology Centres in Reading and Cambridge, including an industrial secondment. They will emerge with a set of skills that are highly relevant to both academia and industry, along with publications to demonstrate their application.

Funding Notes

• Applicants should hold, or expect to gain, a minimum of a 2:1 Bachelor Degree or equivalent in Chemistry, Chemical Engineering, Materials Science or Pharmaceutical Sciences, or another directly relevant discipline.
• Due to restrictions on the funding this studentship is open to UK students only.
• Starts 1st October 2019
• 3 year award
• Covers tuition fees plus stipend at UKRI rates


*Important notes*
1) Please quote the reference ‘GS18-----’ in the ‘Scholarships applied for’ box which appears within the Funding Section of your on-line application.
2) “When you are prompted to upload a research proposal, please omit this step.”]

How good is research at University of Reading in Allied Health Professions, Dentistry, Nursing and Pharmacy?

FTE Category A staff submitted: 23.20

Research output data provided by the Research Excellence Framework (REF)

Click here to see the results for all UK universities

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