We are recruiting for a PhD student to work on the following project — Simulation-led investigation of the structure-property relationships of conjugated polymers Conjugated polymers are used in a range of applications including bioimaging/sensing [1,2]. Conjugated polymer nanoparticles (CPNs) are formed using capping agents to provide stable and soluble conjugated …
Recently our paper in which we collaborated with Marina Kuimova’s group and others to investigate the domain formation of peroxidized lipid membranes (Directly imaging emergence of phase separation in peroxidized lipid membraes, Miguel Paez-Perez, Aurimas Vyšniauskas, Ismael López-Duarte, Eulalie J. Lafarge, Raquel López-Ríos De Castro, Carlos M. Marques, André P. …
Machine learning has the potential to revolutionize the design of new functional materials, but building the large and diverse databases of molecules required for training these methods remains a challenge. Automated computational chemistry workflows have become an essential tool in this data-driven search for new materials with novel properties, providing …
Lipid peroxidation is a critical process in cell signaling and disease, and has been exploited in cancer therapy through photodynamic therapy. The presence of hydrophilic moieties in the bilayer’s hydrocarbon core can dramatically alter the structure and mechanical behavior of membranes. In collaboration with Marina Kuimova’s group at Imperial College …
In our latest publication, we present a structural model of a PorV:RgpB-CTD complex from Porphyromonas gingivalis (P. gingivalis). P. gingivalis is a gram-negative oral anaerobic pathogen and is one of the key causative agents of periodontitis. P. gingivalis utilises a range of virulence factors, including the cysteine protease RgpB, to …
In this manuscript, we provide new fundamental insights into the nanoscale structure of an archetypal donor-acceptor conjugated polymer, poly(9,9-di-n-octylfluorene-alt-benzothiadiazole (F8BT). F8BT is a widely-studied conjugated polymer, which is used in a variety of different application areas due to its bright fluorescence and biocompatibility, usually in the form of conjugated polymer …
Cholesterol plays a key role in the molecular and mesoscopic organisation of lipid membranes and it is expected that changes in its molecular structure (e.g., through environmental factors such as oxidative stress) may affect adversely membrane properties and function. In this study, we present evidence that oxidation of cholesterol has …
The effect that solvents and co-solvents have on the structural and dynamic properties of lipid molecules in self-assembled structures is of significant interest for a variety of applications ranging from drug delivery and personal care formulations to cryopreservation. In this manuscript, we elucidate the underlying molecular scale mechanisms which lead …
In our most recent paper in collaboration with James Mason, David Phoenix & J. Mark Sutton, we have carried out a multi-disciplinary investigation of the synergistic effects of the antimicrobial peptides, temporin B & temporin L. The temporins comprise a very well-studied family of AMPs that now number more than …
In this manuscript, we identify the underlying molecular scale mechanisms that drive the solubilisation of two different small molecule drugs within Triton X-114 surfactant micelles, and how the solubilisation affects the structural properties of the micelles. Specifically, we have investigated the solubilisation of the sodium salts of two different nonsteroidal …