PhD Studentship in School of Chemistry - Quantum Mechanical Simulations for the Development of Novel Cancer Therapies

Newcastle University

Value of award

100% tuition fees at the UK/EU rate and an annual stipend at RCUK rate (£14,296 2016/17). 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

25 September 2017 for 3 years

Application closing date

11 January 2017


A fully funded PhD studentship is available at the School of Chemistry, Newcastle University. This project will focus on the design and 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. 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) [1,2].

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. Biomolecular Force Field Parameterization via Atoms-in-Molecular Electron Density Partitioning. J. Chem. Theory Comput. 2016, 12, 2312-2323.

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


School of Chemistry, Newcastle University

Name of supervisor(s)

Dr Daniel Cole

Eligibility Criteria

The successful candidate will have a degree (at least 2:1 or equivalent) in Chemistry, Physics, or a related subject. Good programming skills are desirable, but not essential. 

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: 

  • insert the programme code 8100F in the programme of study section
  • select ‘PhD School of Chemistry (full time), Chemistry ’ as the programme of study
  • insert the studentship code CY035 in the studentship/partnership reference field
  • attach a covering letter, CV and (if English is not your first language) a copy of your English language qualifications. The covering letter must state the title of the studentship plus the code CY035, and state how your interests and experience relate to the project. 


For any questions about the post, please feel free to email Daniel Cole or see the group website.

Share this PhD
  Share by Email   Print this job   More sharing options
We value your feedback on the quality of our adverts. If you have a comment to make about the overall quality of this advert, or its categorisation then please send us your feedback
Advert information

Type / Role:



Northern England