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Molecular interactions in solution for multi-component crystallisation


Project Description

Crystallisation is probably one of the most important unit operations in pharmaceutical industry for purification, as well as the generation of materials appropriate for formulation and application to the patient. Whilst most research activity currently is focused on generating crystal forms of the active pharmaceutical ingredient (API) showing physicochemical characteristics ideal for formulation and treatment, very few studies report findings on the molecular interaction of different species in solution before crystallisation. This knowledge, though, feeds into the rational design of crystallisation experiments towards co-crystal formation or for the use of crystallisation as purification tool.
In this project, we will concentrate on interaction between two or more related components in solution and determining the strength of their interaction. Using model systems based on pharmaceutical compounds, we will concentrate on interactions leading to the co-crystallisation of two or more components (API and co-former/impurity), concentrating primarily on strong directed interactions based on hydrogen bonding. The main analytical tools will be infrared and nuclear magnetic resonance spectroscopy with their ability to qualitatively gauge interactions on complementary timescales as well as quantitative information about the energy of the interactions. In addition, we will use X-ray and neutron total scattering in combination with Monte-Carlo simulations to build a structural model of the solution state. These models will be verified by Molecular Dynamics simulations. Finally, the solution structure and interactions therein will be compared to the crystal structures resulting from these solutions, enabling us to tailor the solution environment to the intended crystallisation outcome.
The student will gain highly-sought after expertise in pre-formulation, the standard solid-state techniques along with solution-based spectroscopy. Training will be provided in (thermo-) microscopy, DSC, TGA, X-ray and neutron diffraction, IR and NMR spectroscopy, crystal structure determination and total scattering techniques. Computational techniques covered will be Monte-Carlo and Molecular Dynamics simulations.
In addition to the topic specific expertise, the student will also be trained in presentation techniques (verbal and written) of complex information, information mining, networking and time-management. Training courses in transferrable skills are offered through the School of Pharmacy or the wider university.

Funding Notes

The position is fully funded for three years in terms of student fee and stipend for UK citizens. Student fees are covered for the three year studentship for EU citizens.

Applicants should have a 1st or 2.1 honours degree (or equivalent) in a relevant subject. Relevant subjects include Pharmacy, Molecular Biology, Pharmaceutical Sciences, Biochemistry, Biological/Biomedical Sciences, Chemistry, Engineering, or a closely related discipline. Students who have a 2.2 honours degree and a Master’s degree may also be considered, but the School reserves the right to shortlist for interview only those applicants who have demonstrated high academic attainment to date.

References

http://www.qub.ac.uk/schools/SchoolofPharmacy/Research/PostgraduatePositions/

http://www.qub.ac.uk/schools/SchoolofPharmacy/Research/

https://www.qub.ac.uk/schools/SchoolofPharmacy/Research/ResearchThemes/PharmaceuticalMaterialsScienceandFormulation/DrKatharinaEdkins/

How good is research at Queen’s University Belfast in Allied Health Professions, Dentistry, Nursing and Pharmacy?
Pharmacy

FTE Category A staff submitted: 33.00

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

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