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Molecular aggregates in solution and their translation into the crystalline phase of pharmaceuticals

Faculty of Biology, Medicine and Health

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Dr K Edkins , Dr E Bichenkova Applications accepted all year round Self-Funded PhD Students Only
Manchester United Kingdom Agricultural Sciences Analytical Chemistry Chemical Engineering Materials Science Physics Pharmaceutical Chemistry Physical Chemistry

About the Project

Most active pharmaceutical ingredients (API) have to be in the solid state to be formulated, and due to improved stability, the crystalline phase is preferred. APIs, like all small organic molecules, show the ability to crystallise in different crystal phases, some of them including solvent of crystallisation, which all raise opportunities and can cause problems in the pharmaceutical industry.

In this project we will investigate the solution structure BEFORE crystallisation to identify connections between the solution and the crystal phase resulting from crystallisation. This could be templating effects of the solvent, or dominant interaction motifs, synthons, present in the solution that are carried through the nucleation step. Only once we understand the structure of the solution phase can we attempt to predict the crystallisation outcome before doing the experiment. In particular, we will investigate the interaction between API and solvent in solution towards the formation of stable solvates. These crystal forms are widely used for purification as well as sometimes as the marketed product. However, there is no easy way to predict the existence of solvates yet, and we are heavily relying on screening methods and serendipity. To tackle this problem, we will use solution NMR spectroscopy to gauge intermolecular interactions and cluster size within the solution. In addition, we will use neutron total scattering and connected computational modelling to generate a structural snapshot of the solution state. Combining the two orthogonal aspects will allow us to identify dominant factors leading to the crystallisation outcome observed.

This project will bridge the fields of Pharmacy, Chemistry and Physics and offers training in crystallisation techniques and solid-state analytics (thermoanalysis, microscopy, diffraction), solution analytics (spectroscopy, calorimetry), neutron scattering techniques and computational modelling.

Candidates are expected to hold (or be about to obtain) a minimum upper second class honours degree (or equivalent) in Pharmacy, Chemistry, Physics (with strong experimental aspect), Chemical engineering. Candidates with experience in neutron scattering and/or NMR spectroscopy or with an interest in computational modelling are encouraged to apply.

For international students we also offer a unique 4 year PhD programme that gives you the opportunity to undertake an accredited Teaching Certificate whilst carrying out an independent research project across a range of biological, medical and health sciences. For more information please visit

Funding Notes

Applications are invited from self-funded students. This project has a Band 1 fee. Details of our different fee bands can be found on our website ( For information on how to apply for this project, please visit the Faculty of Biology, Medicine and Health Doctoral Academy website (

As an equal opportunities institution we welcome applicants from all sections of the community regardless of gender, ethnicity, disability, sexual orientation and transgender status. All appointments are made on merit.


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Chem. Commun. (2019), 55, 4865
Cryst. Growth Des. (2018), 18, 7690
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Chem. Commun. (2015), 51, 5314

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