About the project
This project aims to develop new early fault-tolerant quantum algorithms for drug discovery. You’ll design next-generation quantum algorithms, apply them to binding affinity, free-energy and spectroscopic predictions, and test them on real quantum hardware—advancing foundational theory, practical software development, and quantum use-cases.
Computational modelling has already transformed early-stage research, but its impact is constrained by the exponential scaling of quantum chemical calculations on classical computers. This limitation prevents accurate, large-scale simulations of molecular systems, thereby slowing down medicinal chemistry, molecular design, and reaction optimization.
Quantum computing promises to overcome these barriers. By enabling simulation of molecular interactions beyond the reach of classical computers, quantum algorithms could deliver unprecedented mechanistic insight, accelerate the identification of drug candidates, and enable new data-driven decision-making in chemical research.
This project will develop, implement, and validate novel early fault-tolerant quantum algorithms for drug discovery. Building on approaches such as the quantum Krylov subspace method, we will go beyond static gas-phase ground-state energy calculations to tackle binding affinity, free-energy predictions, thermal averages, and spectroscopic properties—problems directly relevant to medicinal chemistry and therapeutic development.
By developing the methodologies now, this project ensures that drug discovery will be positioned at the forefront of quantum advantage, with the algorithms created here serving as first-generation candidates for practical deployment in pharmaceutical research.
The project is co-funded by AstraZeneca and includes at least 3 months' worth of placements at their organisation's premises. An optional stay in Denmark is possible via collaboration with the Danish quantum project HQC2.
The School of Chemistry and Chemical Engineering is committed to promoting equality, diversity inclusivity as demonstrated by our Athena SWAN award. We welcome all applicants regardless of their gender, ethnicity, disability, sexual orientation or age, and will give full consideration to applicants seeking flexible working patterns and those who have taken a career break. The University has a generous maternity policy, onsite childcare facilities, and offers a range of benefits to help ensure employees’ well-being and work-life balance. The University of Southampton is committed to sustainability and has been awarded the Platinum EcoAward.
