Outputs (1494)

Artificial intelligence for small molecule anticancer drug discovery (2024)
Journal Article
Duo, L., Liu, Y., Ren, J., Tang, B., & Hirst, J. D. (2024). Artificial intelligence for small molecule anticancer drug discovery. Expert Opinion on Drug Discovery, 19(8), 933-948. https://doi.org/10.1080/17460441.2024.2367014

Introduction: The transition from conventional cytotoxic chemotherapy to targeted cancer therapy with small-molecule anticancer drugs has enhanced treatment outcomes. This approach, which now dominates cancer treatment, has several advantages. Despit... Read More about Artificial intelligence for small molecule anticancer drug discovery.

Valence shell electronically excited states of 1-phenylimidazole and 1-benzylimidazole (2024)
Journal Article
Powis, I., Shaw, D. A., Townsend, D., & Holland, D. M. P. (2024). Valence shell electronically excited states of 1-phenylimidazole and 1-benzylimidazole. Molecular Physics, https://doi.org/10.1080/00268976.2024.2353878

The valence shell electronically excited states of 1-phenylimidazole and 1-benzylimidazole have been studied by employing synchrotron radiation to measure the absolute photoabsorption cross-section of each molecule, from threshold up to an energy of... Read More about Valence shell electronically excited states of 1-phenylimidazole and 1-benzylimidazole.

2,2-Difluoroethylation of heteroatom nucleophiles via a hypervalent iodine strategy (2024)
Preprint / Working Paper
Das, S., McIvor, C., Greener, A., Suwita, C., Argent, S., & O'Duill, M. 2,2-Difluoroethylation of heteroatom nucleophiles via a hypervalent iodine strategy

The 2,2-difluoroethyl group is an important lipophilic hydrogen bond donor in medicinal chemistry, but its incorporation into small molecules is often challenging. Herein, we demonstrate electrophilic 2,2 difluoroethylation of thiol, amine and alcoho... Read More about 2,2-Difluoroethylation of heteroatom nucleophiles via a hypervalent iodine strategy.

Cubic double perovskites host noncoplanar spin textures (2024)
Journal Article
Paddison, J. A., Zhang, H., Yan, J., Cliffe, M. J., McGuire, M. A., Do, S. H., Gao, S., Stone, M. B., Dahlbom, D., Barros, K., Batista, C. D., & Christianson, A. D. (2024). Cubic double perovskites host noncoplanar spin textures. npj Quantum Materials, 9(1), Article 48. https://doi.org/10.1038/s41535-024-00650-6

Magnetic materials with noncoplanar magnetic structures can show unusual physical properties driven by nontrivial topology. Topologically-active states are often multi-q structures, which are challenging to stabilize in models and to identify in mate... Read More about Cubic double perovskites host noncoplanar spin textures.

MRI and PFG NMR studies of percolation effects in advanced melting during a cryoporometry characterisation of disordered mesoporous alumina (2024)
Journal Article
Himona, E., Stevens, L., Williams, H., & Rigby, S. P. (2024). MRI and PFG NMR studies of percolation effects in advanced melting during a cryoporometry characterisation of disordered mesoporous alumina. Microporous and Mesoporous Materials, 377, Article 113202. https://doi.org/10.1016/j.micromeso.2024.113202

Cryoporometry (or thermoporometry) offers a way of pore structural characterisation for mesoporous materials that often needs little sample preparation, is relatively quick, and is statistically-representative for macroscopic samples. While it is wel... Read More about MRI and PFG NMR studies of percolation effects in advanced melting during a cryoporometry characterisation of disordered mesoporous alumina.

Native ESI-MS and Collision-Induced Unfolding (CIU) of the Complex between Bacterial Elongation Factor-Tu and the Antibiotic Enacyloxin IIa (2024)
Journal Article
Baines, C., Sargeant, J., Fage, C. D., Pugh, H., Alkhalaf, L. M., Challis, G. L., & Oldham, N. J. (2024). Native ESI-MS and Collision-Induced Unfolding (CIU) of the Complex between Bacterial Elongation Factor-Tu and the Antibiotic Enacyloxin IIa. Journal of The American Society for Mass Spectrometry, 35(7), 1490-1496. https://doi.org/10.1021/jasms.4c00087

Collision-induced unfolding (CIU) of protein ions, monitored by ion mobility-mass spectrometry, can be used to assess the stability of their compact gas-phase fold and hence provide structural information. The bacterial elongation factor EF-Tu, a key... Read More about Native ESI-MS and Collision-Induced Unfolding (CIU) of the Complex between Bacterial Elongation Factor-Tu and the Antibiotic Enacyloxin IIa.

The biomolecules of Euglena gracilis: Harnessing biology for natural solutions to future problems (2024)
Journal Article
Bedard, S., Roxborough, E., O'Neill, E., & Mangal, V. (2024). The biomolecules of Euglena gracilis: Harnessing biology for natural solutions to future problems. Protist, 175(4), Article 126044. https://doi.org/10.1016/j.protis.2024.126044

Over the past decade, the autotrophic and heterotrophic protist Euglena gracilis (E. gracilis) has gained popularity across the studies of environmental science, biosynthesis experiments, and nutritional substitutes. The unique physiology and versati... Read More about The biomolecules of Euglena gracilis: Harnessing biology for natural solutions to future problems.

Solvent flashcards: a visualisation tool for sustainable chemistry. (2024)
Journal Article
Heeley, J., Boobier, S., & Hirst, J. D. (2024). Solvent flashcards: a visualisation tool for sustainable chemistry. Journal of Cheminformatics, 16(1), Article 60. https://doi.org/10.1186/s13321-024-00854-9

Selecting greener solvents during experiment design is imperative for greener chemistry. While many solvent selection guides are currently used in the pharmaceutical industry, these are often paper-based guides which can make it difficult to identify... Read More about Solvent flashcards: a visualisation tool for sustainable chemistry..

Spectroscopy Unlocked: An Escape Room activity for Introductory Chemistry Courses (2024)
Journal Article
Mahomed, M., Sisodia, L., Williams, D. P., & Villa-Marcos, B. (2024). Spectroscopy Unlocked: An Escape Room activity for Introductory Chemistry Courses. Journal of Chemical Education, 101(6), 2570–2575. https://doi.org/10.1021/acs.jchemed.3c01320

Spectroscopy Unlocked is an escape room activity cocreated by student and staff authors. The escape room presents students with a series of activities that they must complete in the laboratory in order to reveal a series of codes and clues that can b... Read More about Spectroscopy Unlocked: An Escape Room activity for Introductory Chemistry Courses.

Porous isoreticular non-metal organic frameworks (2024)
Journal Article
O’Shaughnessy, M., Glover, J., Hafizi, R., Barhi, M., Clowes, R., Chong, S. Y., …Cooper, A. I. (2024). Porous isoreticular non-metal organic frameworks. Nature, 630(8015), 102-108. https://doi.org/10.1038/s41586-024-07353-9

Metal–organic frameworks (MOFs) are useful synthetic materials that are built by the programmed assembly of metal nodes and organic linkers1. The success of MOFs results from the isoreticular principle2, which allows families of structurally analogou... Read More about Porous isoreticular non-metal organic frameworks.