PhD Studentship: Integrating computational physics- simulation and machine learning d

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 the design of future therapies.

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.

1

16th September 2024

4 years

21st May 2024

Genesis Therapeutics/Newcastle University

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

Daniel Cole ()