PhD Studentship: Integrating computational physics-based simulation and machine learning with drug discovery pipelines

Newcastle University
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Job Description

Award Summary

100% home fees covered, and a minimum tax-free annual living allowance of £19,237 (2024/25 UKRI rate). An additional allowance will be provided to contribute towards consumables, equipment, and travel related to the project.


Machine learning aims to transform the drug discovery landscape through the prediction of potential new therapeutics with unprecedented speed and accuracy. Yet this approach works best when combined with physics-based modelling, in which the interactions between potential drugs and their target receptor are explicitly modelled at the atomic scale. In our previous work, we have shown that classical (force field) models with novel functional forms have the flexibility to model interactions in the condensed phase with higher accuracy than traditional (Lennard-Jones based) models.

The student will further incorporate high level quantum mechanical data and machine learning to improve the scope of these models such that they accurately model interactions between proteins, small organic molecules and water, at a fraction of the cost of quantum mechanics. They will integrate the workflows into drug discovery pipelines at Newcastle University and/or at the industry partner, and thereby showcase the potential of physics-based modelling for design of future therapies.

This studentship is aligned with the Molecular Sciences for Medicine (MoSMed) Centre for Doctoral Training (CDT), as part of MoSMed2.

Number Of Awards


Start Date

16th September 2024

Award Duration

4 years

Application Closing Date

21st May 2024


Genesis Therapeutics/Newcastle University


Dr Daniel Cole and Prof Martin Noble (Newcastle) and Dr Simon Boothroyd (Genesis)

Eligibility Criteria

Please see the MoSMed website for further details regarding academic eligibility.

The studentship covers fees at the Home rate (UK and EU applicants with pre-settled/settled status and meet the residency criteria). International applicants are welcome to apply but will be required to cover the difference between Home and International fees.

International applicants may require an ATAS (Academic Technology Approval Scheme) clearance certificate prior to obtaining their visa and to study on this programme.

How To Apply

You must apply through the University’s Apply to Newcastle Portal

Once registered select ‘Create a Postgraduate Application’. 

Use ‘Course Search’ to identify your programme of study: 

  • search for the ‘Course Title’ using the programme code: 8100F
  • Research Area: Chemistry
  • Select ‘PhD Chemistry (full time)’ as the programme of study.

You will then need to provide the following information in the ‘Further Details’ section: 

  • a Personal Statement (this is a mandatory field) - upload a document or write a statement directly in to the application form. Please include the full title of the studentship, the studentship code (mos2_03), and how your interests/experience relate to the project.
  • the relevant studentship code (mos2_03) in the ‘Studentship/Partnership Reference’ field. You must include the relevant code for your application to be considered.
  • when prompted for how you are providing your research proposal - select Write Proposal. You should then type in the title of this project. You do not need to upload a research proposal.

In the ‘Supporting Documentation’ section please upload:

  • An up to date CV.

Please upload all documents in PDF format.

You must submit one application per studentship, you cannot apply for multiple studentships on one application.

Contact Details

Daniel Cole (

Company Info.

Newcastle University

Newcastle University, situated in Newcastle upon Tyne in North East England, is a renowned public research institution. In addition to its main campus, it extends its academic presence globally with campuses in Singapore and Malaysia. Distinguished as a red brick university, it holds membership in the esteemed Russell Group, which comprises leading research-focused universities in the UK.

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    Newcastle upon Tyne, Tyne and Wear, England, UK
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