We have had two new students join the group over the course of the past several months. Alice Pettitt joined the group on 1st March, in order to due her 2nd rotation project within the group on a project co-supervised by James Mason as part of the LiDO DTP programme. …
Since January 2021, three members of the group have had their PhD vivas, Rob Ziolek, Demi Pink and Adam Suhaj. Each one of them have successfully defended their thesis, and have been asked to submit minor corrections. Rob was the first to have his defense on 18 February 2021. He …
Over the past several decades, lipid membranes have been one of the primary targets of study with molecular scale simulations. Over this period of time, scientists have increasingly chosen to study more and more complex lipid membranes, while also wanting to measure increasingly complex structural and dynamical properties of the …
The pressing need of new antimicrobial products is growing stronger, particularly because of widespread antimicrobial resistance, endangering our ability to treat common infections. The recent coronavirus pandemic has dramatically highlighted the necessity of effective antibacterial and antiviral protection. This work explores at the molecular level the mechanism of action of …
In our recent manuscript, we provide new fundamental insights into the microscopic structure of linear and four-arm block copolymers (members of the Pluronic and Tetronic families, respectively). The Pluronics and Tetronics typically self-assemble into small micelles in aqueous solution, which have found societally important applications in biomaterials and drug delivery. …
In our recent manuscript we elucidate vital information into how the interactions between a surfactant and a lipid effect the internal structure and morphology of the nanoparticles that they form. In doing so, we implement machine learning techniques alongside small angle neutron scattering experiments and molecular dynamics simulations to provide …
Phospholipids are a diverse group of biomolecules consisting of a hydrophilic headgroup and two hydrophobic acyl tails. The nature of the head and length and saturation of the acyl tails are important for defining the biophysical properties of lipid bilayers. It has recently been shown that the membranes of certain yeast …
In this manuscript, we elucidate the underlying molecular scale mechanisms which drive the changes in the dynamic and structural properties of phosphatidylcholine micelles as they are digested by the phospholipase A2 (PLA2) enzyme. Specifically, we have investigated micelles consisting of dihexanoylphosphatidylcholine (2C6PC) which have potential as drug delivery vehicles for …
In this work, we address the limitations in the performance of using generalised forcefields in molecular dynamics simulations for exotic materials such as graphene. We achievethis through ad hoc molecular dynamics forcefield parameterisation using density functional theory (DFT) calculations of a 1000 atom graphene-oxide (GO) system. The resulting forcefield parameters …
In this work, we elucidate the pH-directed self-assembly of Tetronic 304 (T304), a four-arm block copolymer. T304, as the smallest member of the Tetronics family, acts as an ideal testing ground to probe the underlying mechanisms that determine the self-assembly behaviour of this important class of polymers, which are of …