Marina Carravetta

This fully funded PhD project at the University of Southampton focuses on the investigation of fluorinated prolines (FPro) using advanced nuclear magnetic resonance (NMR) spectroscopy. Supervised by Prof. Marina Carravetta, Dr. Giuseppe Pileio, and Prof. Ilya Kuprov, the research aims to control and measure the unusual dihedral angles of proline, an amino acid with unique structural properties, by employing FPro as a proxy for natural prolines. The project addresses the presence of uncommon proline conformers in biologically active peptides, such as conotoxins and neurotransmitter mimetics found in animal venoms. By introducing various degrees of 19F substitution, the research seeks to manipulate proline's structural characteristics, leveraging fluorine's large chemical shift anisotropy (CSA) for detailed NMR analysis. Theoretical modeling, particularly using density functional theory (DFT), will be essential to account for different molecular conformations and to model FPro relaxation processes, especially those outside the scope of traditional Redfield theory. Experimental and theoretical work will proceed in tandem, with experiments conducted under varying magnetic fields, temperatures, and solvent viscosities to validate and refine theoretical models. The project will also develop and apply quantum optimal control techniques, building on fluorine-edited selective transfer approach (FESTA) methods, to address challenges such as peak overlap in complex peptide and protein systems. Further research will explore the role of proline in protein structures, particularly in sharp turns, secondary structure junctions, and disordered regions. The interactions of FPro with neighboring residues, including polyproline chains and aromatic amino acids, will be investigated to reveal important π-interactions and their effects on protein conformation and dynamics. The studentship is fully funded by The Leverhulme Trust, covering UK tuition fees (including Horizon Europe fee waiver) and providing a standard UKRI stipend for up to four years. Applicants must hold a UK 2:1 honours degree or its international equivalent. Applications should include a CV, two academic references, degree transcripts, and proof of English language proficiency if required. The University of Southampton and its School of Chemistry and Chemical Engineering are committed to equality, diversity, and inclusivity, welcoming applicants from all backgrounds and offering flexible working patterns and comprehensive support for work-life balance. The university is recognized for its sustainability initiatives and supportive environment for postgraduate researchers. For more information or to apply, visit the project page or contact the Faculty of Engineering and Physical Sciences at [email protected]. For an initial conversation about the project, contact Prof. Marina Carravetta at [email protected].

This PhD project, based at the University of Southampton within the EPSRC Centre for Doctoral Training in Quantum Technology Engineering, focuses on developing quantum optimal control (QOC) methods for symmetry-based NMR sequences. The research leverages the power of symmetry in selecting NMR interactions and creating correlated spin states, building on established analytical approaches such as average Hamiltonian and Floquet theory. The project aims to achieve a step change in the efficiency and robustness of NMR experiments by integrating Hamiltonian symmetry, periodicity, and quantum optimal control. Symmetry-based sequences are widely used in solid-state NMR, particularly with magic-angle spinning (MAS NMR), to control the average Hamiltonian and selectively recouple spin interactions. These techniques enable the creation of multi-spin correlated states, parameter filtering, and structural analysis of materials. Recent advances have extended these methods to liquid-state NMR. However, traditional analytical approaches can be limited by experimental imperfections and the complexity of higher-order Hamiltonians. This project will employ full numerical calculations, guided by symmetry and periodicity principles, to develop new QOC symmetry-inspired sequences. The approach is expected to significantly reduce optimization time and enable the study of more complex spin systems, including nuclei with spin greater than 1/2. The research will also explore pattern recognition in QOC methods, potentially leading to the discovery of new classes of symmetry-based sequences with semi-analytical descriptions. The project offers substantial training in scientific, technical, and commercial skills, and possible industrial sponsorship is under consideration. Funding is competitive, with UK students eligible for a 4-year UKRI TechExpert tax-free stipend of approximately £31k per year, and studentships at the UKRI base rate available for EU, Horizon Europe, and international students. Overseas students with external funding are encouraged to apply. The university supports equality, diversity, and inclusivity, and welcomes applicants seeking part-time study. The application deadline is 31 July 2026, with an earlier deadline of 31 March 2026 for international applicants. For further information, contact Professor Marina Carravetta ([email protected]).

This PhD project, based at the University of Southampton within the EPSRC Centre for Doctoral Training in Quantum Technology Engineering, focuses on quantum optimal control for long-lived NMR methods in methylene-rich systems. The research aims to extend the lifetime of entangled nuclear spin states by developing a new theoretical model to predict and optimize experimental lifetimes, leveraging quantum optimal control techniques. The project investigates CH2 and CF2 moieties, common in organic molecules and amino acids, which contain spin-½ pairs capable of forming entangled states. Long-Lived States (LLS) and Long-Lived Coherences (LLC) are central to the work, offering lifetimes significantly longer than individual spin-½ nuclei and enabling the creation of complex correlated states, sensitive detection of spin environments, and quantum computing applications using nuclear spins as qubits. The research will involve comprehensive modeling of molecular systems, relaxation pathways, and dynamics, with numerical calculations in Liouville space. The outcome will be a theoretical and experimental 'toolbox' for efficient excitation and improved 'spin memory' of entangled states, with applications in hyperpolarization and high-field NMR, including studies on alpha-synuclein, an intrinsically disordered protein. International collaboration will provide access to specialized samples and facilities. The position is ideal for candidates with strong theoretical backgrounds and coding skills. The program offers substantial training in scientific, technical, and commercial skills, and is supported by a competitive UKRI TechExpert stipend of approximately £31k per year for UK students, with funding options for EU, Horizon Europe, and international applicants. The University of Southampton is committed to equality, diversity, and sustainability, and welcomes applications from candidates seeking part-time study. Applicants must hold at least a UK 2:1 honours degree or international equivalent and submit a CV, two academic references, degree transcripts/certificates, and proof of English language proficiency if applicable. The application deadline is 31 July 2026, with an earlier deadline of 31 March 2026 for international applicants.