Synergistic Quantum and Classical Computing for the Design of Photoswitches and Biosensors

 

About the Project

This Ph.D project aims to integrate quantum and classical computing to model, predict, and optimize the behaviour of light-responsive molecular systems, such as photoswitches and molecular rotors, embedded in complex biological environments. By harnessing the complementary strengths of both computational paradigms, it seeks to overcome the current limitations in describing excited-state dynamics and environment-dependent interactions, enabling the precision required for translational applications in biosensing and photopharmacology. 

To achieve this, the project will develop hybrid workflows that combine quantum algorithms, such as, but not limited to, variational quantum eigensolvers, with classical computing methods, including time-dependent density functional theory (TDDFT), quantum mechanics/molecular mechanics (QM/MM) embedding, and nonadiabatic molecular dynamics applied to selected photosystems. This integrated framework will allow accurate treatment of key quantum effects in the active molecular core, while capturing the influence of the biological environments. Simulations will predict critical properties such as absorption spectra, excited-state lifetimes, and isomerization or rotational pathways, which govern the efficiency and specificity of molecular photoactivation. Collaboration with experimentalists will support validation and guide the design of optimal photosystems with tailored functionalities.

The research will proceed in stages, beginning with small, well-characterized fluorescent probes to benchmark and validate the computational workflow against experimental spectroscopy and established computational methods. It will then advance to increasingly complex systems, ultimately modelling biologically integrated molecules relevant for functional applications.

A core strength of this project is the partnership between experts in quantum algorithm developers (Dr Martina Stella, Algorithmiq) and biomolecular simulations (Prof. Carla Molteni, King’s College London, Physics Department), enabling the integration of quantum computing with classical modelling in the field of light-responsive molecules. Algorithmiq is a quantum computing start-up, focused on applying quantum technologies to problems in chemistry, life sciences, and drug discovery.

An iterative design cycle will be implemented, incorporating machine learning models trained on hybrid simulation data to explore chemical modifications and identify promising molecular derivatives efficiently.

In the longer term, the integration of hybrid computational tools into molecular design pipelines could transform the discovery of next-generation light-responsive agents, reducing reliance on experimental trial-and-error and accelerating translation from concept to clinical and industrial use.

This PhD project will be undertaken within the Doctoral Training Centre hosted by King’s Quantum, a research centre which leverages multidisciplinary expertise and knowledge across King’s in quantum science, to deliver transformative technology for healthcare, life sciences, security and industry.

Project Start Date

The studentship will commence on 1 June 2026.

Eligibility Criteria

The minimum requirement is a first class or upper second-class honours degree (MSci, MSc, MRes, MChem) or equivalent qualification in physics, chemistry, materials science, or a closely related discipline. 

Experience in materials and molecular modelling, some coding skills (e.g. Python, C++), and an interest in quantum computing algorithms (e.g. Qiskit, PennyLane) are desirable.  

Candidates should demonstrate aptitude in problem-solving, effective time management, creative thinking, and independent work. Equally important is the ability to contribute constructively within a collaborative environment.

Application Procedure

To be considered for the position candidates must apply via King’s Apply online application system. Details are available at https://www.kcl.ac.uk/physics/study-with-us/research-degrees

Please apply for Physics Research and indicate Prof. Carla Molteni (Biological Physics and Soft Matter, BPSM group) as the supervisor and quote the project title in your application and all correspondence.

Please ensure to add the following code QUANTUM2526 in the Funding section of the application form. Please select option 5 ‘I am applying for a funding award or scholarship administered by King’s College London’ and type the code into the ‘Award Scheme Code or Name’ box. Please copy and paste the code exactly.

The selection process will involve a pre-selection on documents and, if selected, will be followed by an invitation to an interview. If successful at the interview, an offer will be provided in due course.

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Funding Notes

Funding is available for 3.5 years and covers tuition fees at the level set for UK students and a tax-free stipend of approximately £22,000 p.a. with possible inflationary increases after the first year.

This position is open UK / Home students only.

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References

Mirón, G.D., et al. The carbonyl-lock mechanism underlying non-aromatic fluorescence in biological matter. Nat Commun 14, 7325 (2023).
https://doi.org/10.1038/s41467-023-42874-3
Vyšniauskas, A. et al. “Cyclopropyl Substituents Transform the Viscosity-Sensitive BODIPY Molecular Rotor into a Temperature Sensor”, ACS Sensors 6 , 2158 (2021)
https://doi.org/10.1021/acssensors.0c02275

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