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  Advanced crystal structure determination methods for pharmaceutical powders

   School of Pharmacy

  Dr K Shankland,  Applications accepted all year round  Self-Funded PhD Students Only

About the Project

A knowledge of the crystal structures of molecules of pharmaceutical relevance is extremely important in understanding their physical, chemical and biological properties. When single crystals of a compound can be grown, crystal structure determination is generally straightforward; however, when only powdered polycrystalline material can be obtained, it is more challenging. We have been at the forefront of developments in crystal structure determination from powder diffraction data (SDPD) for many years and have recently introduced a method (SDPD-SX) for obtaining structures from microgram amounts of powder. This PhD project will continue developments in this area, with a particular focus on developing the SDPD-SX approach, and will involve work in the following areas: laboratory and synchrotron-based powder diffraction; single-crystal instrumentation; crystal growth using automation; DFT-based structure verification; novel optimisation methods for SDPD; use of databases to enhance SDPD.

You will join a group of multidisciplinary researchers with world-class expertise and strong academic and industrial links, and will receive a strong grounding in many techniques directly relevant to a wide range of industries, including pharmaceutical, pigments and dyestuffs, and food.

Biological Sciences (4) Chemistry (6) Materials Science (24)


"Kabova et al. SDPD-SX: combining a single crystal X-ray diffraction setup with advanced powder data structure determination for use in early stage drug discovery. CrystEngComm 2022, 24, 4337-4340
Spillman & Shankland: GALLOP: accelerated molecular crystal structure determination from powder diffraction data. CrystEngComm 2021, 23, 6481-6485
Al Rahal et al.: Co-Crystal Structures of Furosemide:Urea and Carbamazepine:Indomethacin Determined from Powder X-Ray Diffraction Data. Crystals 2020, 10(1), 42"

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