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PhD in Chemistry: Quantum mechanical simulations for the development of novel cancer therapies

Value of award

100% tuition fees at the UK/EU rate and an annual stipend at RCUK rate (£14,553 2017/18).  Successful non-EU international students will be required to make up the difference between the UK/EU fees and international fees.

Number of awards


Start date and duration

September 2018 for 3 years.

Application closing date

19 January 2018.


A funded PhD studentship is available at the School of Natural and Environmental Sciences, Newcastle University. This project will focus on the application of novel computational approaches to support the anti-cancer drug discovery initiative at the Northern Institute for Cancer Research.

Computational methods have the potential to increase the efficiency of the drug discovery process by focusing experimental investigations on small molecules that are predicted to provide therapeutic benefit. Towards this goal, the strength of binding between a potential drug molecule and its target is commonly computed using classical molecular mechanics force fields [1]. At Newcastle University, our goal is to improve the accuracy of this approach by parameterising the force field through state-of-the-art large-scale quantum mechanical calculations (using the ONETEP software http:/ [2,3].

The student will work closely with molecular therapeutics programmes at the Newcastle School of Chemistry and the Northern Institute for Cancer Research with the goal of establishing these computational methods as a standard tool in the drug discovery pipeline. The project will provide training in the fields of computational medicinal chemistry, quantum mechanical calculations and molecular dynamics simulations. As such, it will provide excellent experience for a future career in either academia or the pharmaceutical industry.

[1] Cole DJ et al. “Computationally-guided optimization of small-molecule inhibitors of the Aurora A kinase – TPX2 protein-protein interaction”. Chem. Commun. 2017, 53, 9372-9375.

[2] Cole DJ et al. Biomolecular Force Field Parameterization via Atoms-in-Molecular Electron Density Partitioning. J. Chem. Theory Comput. 2016, 12, 2312-2323.

[3] Cole DJ, Hine NDM. Applications of Large-Scale Density Functional Theory in Biology. J. Phys.: Cond. Matt. 2016, 28, 393001. 


School of Natural and Environmental Sciences

Name of supervisor(s)

Dr Daniel Cole, Principal Investigator, School of Natural and Environmental Sciences

Eligibility Criteria

The successful candidate will have a degree (at least 2.1 or equivalent) in chemistry, physics or a related subject. Previous experience in computational chemistry is desirable but not essential.

The University will consider each individual application and allocate scholarships based on its strategic and diversity priorities. The University holds a Silver Athena SWAN award and welcomes applications from all diverse backgrounds.

The award is open to UK/EU and International students.

How to apply

The candidate must apply through the University’s online postgraduate application form. Only mandatory fields need to be completed however, you will need to include the following information:


For further details, please contact Dr Daniel Cole, School of Natural and Environmental Sciences

Eligible Courses