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 …
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 …
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 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 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 …