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 …
In our latest manuscript, we elucidate the atomistic mechanisms that define the interactions between two commonly used environmentally sensitive dyes (Laurdan & di-4-ANEPPDHQ) and liquid-ordered (Lo) and liquid-disordered (Ld) lipid bilayers which they are used to investigate. Laurdan and di-4-ANEPPDHQ are solvatochromatic dyes that are perfect for probing lipid phases …
The 2016 Review on Antimicrobial Resistance (AMR) predicts that, unless action is taken, around 10 million deaths per year will be attributable to AMR by the year 2050. The pipeline of new antibiotics is limited, hence the potential of numerous alternatives to antibiotics – “noncompound approaches (i.e. products other than …
Biomimetic liquid crystalline systems are widely used in skin care cosmetics and topical pharmaceutical preparations. Multi-component lipid/surfactant formulations that contain natural phospholipids combined with long chain fatty acids and alcohols are widely employed in so-called ‘biomimetic’ skin care preparations. Such products – which include, for example, the PhysiogelTM and BiophilicTM …
Bile salts (BS) are biosurfactants released into the small intestine, which play key and contrasting roles in lipid digestion: they adsorb at interfaces and promote the adsorption of digestive enzymes onto fat droplets, while they also remove lipolysis products from that interface, solubilising them into mixed micelles. Small architectural variations …
In this manuscript, we present important findings of how lipid heterogeneity in model lipid membranes affect various structural and dynamic properties of the lipids within the membranes . We report the results of large-scale all-atom molecular dynamics simulations of commonly used simple model lipid membranes as well as two complex …
The SARS-CoV-2 main protease is a target for the development of novel therapeutics for COVID-19. Based on crystal structure data from the homologous SARS-CoV-1 protease, the binding site would be expected to adopt two possible conformations – a close-apo-like structure with the His-Cys catalytic dyad intact, and an open structure …
In our latest papers, we have participated in a multi-disciplinary collaboration investigating how type-1 innate lymphoid cells (ILC1) drive gut epithelial and matrix remodelling through TGFβ1 and MMP9, which has implications for patients with inflammatory bowel disease (IBD). We used coarse-grain molecular dynamics simulations to gain an understanding of the …
Sphingomyelin and cholesterol are prominent lipids in the plasma membrane of animal cells. In this manuscript, we have combined X-ray scattering experiments, performed by our collarborator Prof. Peter Quinn (KCL, Institute of Pharmaceutical Science), and all-atom molecular dynamics to investigate the bilayer structures observed within an equimolar mixture of palmitoylsphingomyelin …