Fully funded industrial collaboration: computational and experimental studies to better understand reactions in solution

This project is fully funded and will be jointly supported by Liverpool John Moores University and AstraZeneca. It is an exciting project sitting at the interface between physical, organic and computational chemistry and will provide an opportunity to work in both academic and industrial labs providing great experience for those wishing to pursue a career in either setting.

Background and significance:

When chemicals are made in bulk, as they often are in the pharmaceutical and other industries, two of the factors that have to be optimised are the solvent and additives to be used. Currently, this optimisation involves running many experiments at financial and environmental cost. It would be better if they could be optimised using only computations. That is the aim of this project and a successful outcome will be a computational routine that can be applied to work out the best solvent and additives for any reaction.
Dr Leach has a longstanding expertise in quantum mechanical (QM) computational studies of reactions that have led to a number of high profile publications in leading chemistry journals. The proposed studies complement these. During Dr Leach’s previous work, the challenge of correctly accounting for solvation effects went mostly unresolved but much relevant data was generated which will be exploited in the proposed studies.

Opportunity:

Several new techniques for studying the arrangement of solvent molecules using classical mechanics have been developed in recent years. Unlike quantum mechanics calculations, they are flawed when applied to understanding reactions. This project will explore how the solvation structures from classical mechanics calculations can be used to set up better QM calculations and get the best of both worlds. Dr Leach has established a network of collaborators who have reactions of interest to study computationally. The student will get involved with these and other collaborative studies in order to broaden their knowledge and understanding of reactivity and to develop a network of contacts in the field of mechanistic organic chemistry. They will also spend some time using AstraZeneca’s world-leading facilities to expand the amount of experimental data that the calculations can be compared to.

Primary aim:

To establish new computational methods that can predict the effect on chemical reactions of changing solvent and counterions.

The potential wider impact of the project:

The ability to predict the nature of solvation and the role of counterions also has great importance in understanding biology and the insights provided by this project will also fit into medicinal chemistry projects, including several that are underway in the School of Pharmacy and Biomolecular Sciences already.

A broader opportunity:

Previous students have all presented their results at international conferences, notably at American Chemical Society national meetings, and a similar opportunity will be available for this project. Liverpool John Moores University provides a broad palette of training opportunities for post-graduate students ranging from teaching to presentation and leadership skills and the student will be encouraged to make the most of these.

Previous experience required:

The project will require a student with a good understanding of organic chemistry, particularly the physical and mechanistic aspects of the field. A degree that has provided training in safe lab working is essential. An interest in or experience with computational chemistry or programming would be advantageous but is not required.

How to apply:

Students interested in applying should email Andrew Leach ([Email Address Removed]) providing a cover letter and an up-to-date CV. Further details and answers to enquiries can also be provided by Dr Leach.