Predictive design of drug co-crystals through correlative studies of inter-molecular interactions

This interdisciplinary project presents an exciting opportunity for an ambitious scientist or engineer to work across the boundaries of chemistry, physics and engineering, with opportunities to develop a broad portfolio of skills. A combination of Raman spectroscopy and total X-ray scattering techniques will be used to study the crystallisation of drug molecules and molecular analogues, to determine the influence of functional groups on their crystallisation behaviour. Predictive control of industrial crystallisation requires an understanding of how drugs behave in solution, and getting experimental structural information in the solution state has not been possible until recently. With advances in computing facilities and in X-ray total scattering and Raman instrumentation, we can now realistically hope to establish the details of the intermolecular interactions between the drug and the surrounding chemical environment and the structural dynamics during crystallisation. The information gained in this project will enable improvements in process control and predictive modelling. The project will combine experimental work with researchers at Leeds and at the UK's national synchrotron radiation facility, Diamond Light Source, and will involve some development of computational data analysis code and molecular modelling. You will also have an opportunity to learn machine learning methods for the analysis of structural information together with the development of correlative analysis techniques. You will be funded by the Royal Society and EPSRC DTP.

<p>Control of crystallisation requires the understanding of structural dynamics of the molecules in the phase from which they form. Most industrial methods involve the use of solvents to control crystallisation. While there are methods to predict how molecular interactions affect batch processing, they are limited in how well the solvent system can be represented through known chemical and physical parameters of individual components. </p> <p>Synchrotron science has progressed in leaps and bounds recently and this allows for X-ray total scattering studies from non-crystalline materials such as solution phases as well as amorphous states. Further, Raman spectroscopy will provide information about molecular conformations for large molecules with flexible bonds. Together, these allow for more accurate molecular models to be generated and refined against experimental data. The resulting understanding of inter-molecular interactions will provide a wealth of new inforamtion, which can be used to improve predictive design and control of crystallisation using machine-learning methods. </p> <p>This studentship will entail the development of correlative techniques using X-ray pair distribution function analysis and Raman spectroscopy together with molecular modelling of the experimental data. There will also be oppotunities to explore the use of machine learning to mine the wealth of information generated from these techniques for the various systems studied.</p> <p><a href="http://www.diamond.ac.uk"><strong>Diamond Light Source</strong></a></p>

<p>Formal applications for research degree study should be made online through the <a href="https://www.leeds.ac.uk/research-applying/doc/applying-research-degrees">University's website</a>. Please state clearly in the Planned Course of Study section that you are applying for <em><strong>EPSRC DTP Engineering & Physical Sciences</strong></em> (if you do not apply to this programme code, your application will not be considered)<span style="font-size:11.0pt"><span style="line-height:107%"><span style="font-family:"Calibri",sans-serif"> </span></span></span>and in the research information section that the research degree you wish to be considered for is <em><strong>Predictive control of co-crystallisation through machine learning studies of inter-molecular interactions</strong></em>  as well as <a href="https://eps.leeds.ac.uk/chemical-engineering/staff/6605/dr-anuradha-r-pallipurath-">Dr Anuradha Pallipurath</a> as your proposed supervisor. Please state clearly in the Finance Section that the funding source you are applying for is <em><strong>EPSRC Doctoral Landscape Award 2025/26:  Chemical & Process Engineering</strong></em>.</p> <p>If English is not your first language, you must provide evidence that you meet the University's minimum English language requirements (below).</p> <p><em>As an international research-intensive university, we welcome students from all walks of life and from across the world. We foster an inclusive environment where all can flourish and prosper, and we are proud of our strong commitment to student education. Across all Faculties we are dedicated to diversifying our community and we welcome the unique contributions that individuals can bring, and particularly encourage applications from, but not limited to Black, Asian, people who belong to a minority ethnic community, people who identify as LGBT+ and people with disabilities. Applicants will always be selected based on merit and ability.</em></p> <p class="MsoNoSpacing">Applications will be considered after the closing date.  Potential applicants are strongly encouraged to contact the supervisors for an informal discussion before making a formal application. We also advise that you apply at the earliest opportunity as the application and selection process may close early, should we receive a sufficient number of applications or that a suitable candidate is appointed.</p> <p>Please note that you must provide the following documents in support of your application by the closing date of 28 February 2025:</p> <ul> <li>Full Transcripts of all degree study or if in final year of study, full transcripts to date</li> <li>Personal Statement outlining your interest in the project</li> <li>CV</li> </ul>

Applicants to research degree programmes should normally have at least a first class or an upper second class British Bachelors Honours degree (or equivalent) in an appropriate discipline. The criteria for entry for some research degrees may be higher, for example, several faculties, also require a Masters degree. Applicants are advised to check with the relevant School prior to making an application. Applicants who are uncertain about the requirements for a particular research degree are advised to contact the School or Graduate School prior to making an application.

The minimum English language entry requirement for research postgraduate research study is an IELTS of 6.0 overall with at least 5.5 in each component (reading, writing, listening and speaking) or equivalent. The test must be dated within two years of the start date of the course in order to be valid. Some schools and faculties have a higher requirement.

<p class="MsoNoSpacing">A highly competitive EPSRC Doctoral Landscape Award providing full academic fees, together with a tax-free maintenance grant at the standard UKRI rate (£19,237 in academic session 2024/25) for 3.5 years.  Training and support will also be provided.</p> <p>This opportunity is open to all applicants.  All candidates will be placed into the EPSRC Doctoral Landscape Award Competition and selection is based on academic merit.</p> <p><strong>Important: </strong>Please note that that the award does <em><strong>not</strong></em> cover the costs associated with moving to the UK.  All such costs (<a href="https://www.leeds.ac.uk/international-visas-immigration/doc/applying-student-visa">visa, Immigration Health Surcharge</a>, flights etc) would have to be met by yourself, or you will need to find an alternative funding source. </p> <p>Please refer to the <a href="https://www.ukcisa.org.uk/">UKCISA</a> website for information regarding Fee Status for Non-UK Nationals.</p>

<p style="margin-bottom:11px">For further information about this project, please contact Dr Anuradha Pallipurath by email to <a href="mailto:a.r.pallipurath@leeds.ac.uk">a.r.pallipurath@leeds.ac.uk</a> by telephone to +44 (0)113 343 6401.</p> <p>For further information about your application, please contact PGR Admissions by email to <a href="mailto:phd@engineering.leeds.ac.uk">phd@engineering.leeds.ac.uk</a></p>