Skip to main content

Research Repository

Advanced Search

All Outputs (85)

Quantum Chemical Characterization of Rotamerism in Thio-Michael Additions for Targeted Covalent Inhibitors (2024)
Journal Article
Chaudhuri, S., M. Rogers, D., J. Hayes, C., Inzani, K., & D. Hirst, J. (2024). Quantum Chemical Characterization of Rotamerism in Thio-Michael Additions for Targeted Covalent Inhibitors. Journal of Chemical Information and Modeling, https://doi.org/10.1021/acs.jcim.4c01379

Myotonic dystrophy type I (DM1) is the most common form of adult muscular dystrophy and is a severe condition with no treatment currently available. Recently, small-molecule ligands have been developed as targeted covalent inhibitors that have some s... Read More about Quantum Chemical Characterization of Rotamerism in Thio-Michael Additions for Targeted Covalent Inhibitors.

Theoretical Study on the Biosynthesis of the Mandapamates: Mechanistic Insights Using Density Functional Theory (2024)
Journal Article
Wang, D., Pattenden, G., Fow, K. L., Stocks, M. J., Hirst, J. D., & Tang, B. (2024). Theoretical Study on the Biosynthesis of the Mandapamates: Mechanistic Insights Using Density Functional Theory. Journal of Organic Chemistry, https://doi.org/10.1021/acs.joc.4c00859

Density functional theory (B3LYP-D3(BJ) and ωB97XD) calculations have been used to assess the stereochemical outcomes of the proposed transannular [4 + 2] cycloaddition pathway for the biosynthesis of mandapamate and isomandapamate from macrocyclic i... Read More about Theoretical Study on the Biosynthesis of the Mandapamates: Mechanistic Insights Using Density Functional Theory.

PDI-Functionalized Glass Beads: Efficient, Metal-Free Heterogeneous Photocatalysts Suitable for Flow Photochemistry (2024)
Journal Article
Ali, H., Ahmed, I., Robertson, K., & Lanterna, A. E. (2024). PDI-Functionalized Glass Beads: Efficient, Metal-Free Heterogeneous Photocatalysts Suitable for Flow Photochemistry. Organic Process Research and Development, https://doi.org/10.1021/acs.oprd.4c00256

Perylene diimides (PDI) have an extraordinary ability to activate both energy and electron transfer processes upon light excitation; however, their extremely low solubility has hindered their wide use as photocatalysts. Here, we show that the combina... Read More about PDI-Functionalized Glass Beads: Efficient, Metal-Free Heterogeneous Photocatalysts Suitable for Flow Photochemistry.

Structural transformations of metal-organic cages through tetrazine-alkene reactivity (2024)
Journal Article
Black, M., Bhattacharyya, S., Argent, S., & Pilgrim, B. (2024). Structural transformations of metal-organic cages through tetrazine-alkene reactivity. Journal of the American Chemical Society, https://doi.org/10.1021/jacs.4c08591

The assembly of metal-organic cages is governed by metal ion coordination preferences and the geometries of the typically rigid and planar precursor ligands. PdnL2n cages are amongst the most structurally diverse, with subtle differences in the metal... Read More about Structural transformations of metal-organic cages through tetrazine-alkene reactivity.

d-Xylose oxetane copolymers as bioderived and tuneable polyesters for amorphous solid dispersions (2024)
Journal Article
F. Clark, E., Howard, A., D. Morales Feliu, S., F. McCabe, J., C. Burley, J., Taresco, V., & Buchard, A. (2024). d-Xylose oxetane copolymers as bioderived and tuneable polyesters for amorphous solid dispersions. RSC Applied Polymers, https://doi.org/10.1039/D4LP00203B

The ring-opening copolymerisation of cyclic anhydrides with an oxetane derived from natural monosaccharide D-xylose has been used to synthesise fully biobased water soluble polyesters, which are able to stabilise the amorphous phases of nifedipine an... Read More about d-Xylose oxetane copolymers as bioderived and tuneable polyesters for amorphous solid dispersions.

The human HELQ helicase and XRN2 exoribonuclease cooperate in R-loop resolution (2024)
Journal Article
Pan, J., Betts, H., Cubbon, A., Bolt, E., Soultanas, P., & He, L. (in press). The human HELQ helicase and XRN2 exoribonuclease cooperate in R-loop resolution. Open Biology,

The human HELQ helicase is a superfamily 2, 3’-5’ helicase homologous to POLQ and RNA helicases of the Ski2-like subfamily. It is involved in diverse aspects of DNA repair and is an emerging prognosis biomarker and novel drug-target for cancer therap... Read More about The human HELQ helicase and XRN2 exoribonuclease cooperate in R-loop resolution.

Structure and thermal stability of phosphorus-iodonium ylids (2024)
Preprint / Working Paper
Greener, A., P. Argent, S., Clarke, C., & L. O'Duill, M. Structure and thermal stability of phosphorus-iodonium ylids

Hypervalent iodine(III) reagents have become indispensable tools in organic synthesis, but gaps remain in the functionalities they can transfer. In this study, a fundamental understanding of the thermal stability of phosphorus-iodonium ylids is obtai... Read More about Structure and thermal stability of phosphorus-iodonium ylids.

Advances in Euglenoid Genomics: Unravelling the Fascinating Biology of a Complex Clade (2024)
Journal Article
Fields, O., Hammond, M., Xu, X., & O'Neill, E. (2024). Advances in Euglenoid Genomics: Unravelling the Fascinating Biology of a Complex Clade. Trends in Genetics, https://doi.org/10.1016/j.tig.2024.07.007

Euglenids have long been studied due to their unique physiology and versatile metabolism, providing underpinnings for much of our understanding of photosynthesis and biochemistry, and a growing opportunity in biotechnology. Until recently there has b... Read More about Advances in Euglenoid Genomics: Unravelling the Fascinating Biology of a Complex Clade.

Organofunctionalized borotungstate polyoxometalates as tunable photocatalysts for oxidative dimerization of amines (2024)
Journal Article
Tsang, N., Kibler, A. J., Argent, S. P., Lam, H. W., Jones, K. D., & Newton, G. N. (2024). Organofunctionalized borotungstate polyoxometalates as tunable photocatalysts for oxidative dimerization of amines. Chemical Science, https://doi.org/10.1039/d4sc03534h

Organofunctionalized borotungstate Keggin polyoxometalates, (nBu4N)3H[HBW11O39(P(O)Ph)2] (PBW11), (nBu4N)3H[HBW11O39(As(O)Ph)2] (AsBW11), and (nBu4N)4[HBW11O39(PhSiOSiPh)] (SiBW11), were synthesized and structurally characterized. Cyclic voltammetry... Read More about Organofunctionalized borotungstate polyoxometalates as tunable photocatalysts for oxidative dimerization of amines.

Determination of hATG8 Binding Selectivity of AIM (Autophagy-Interacting Motif) Peptides Using Native Electrospray Ionization Mass Spectrometry (2024)
Book Chapter
Brennan, A., Oldham, N., Layfield, R., & Scott, D. (2024). Determination of hATG8 Binding Selectivity of AIM (Autophagy-Interacting Motif) Peptides Using Native Electrospray Ionization Mass Spectrometry. In I. P. Nezis (Ed.), Selective autophagy: methods and protocols (237-246). Springer. https://doi.org/10.1007/978-1-0716-4067-8_19

Establishing the hATG8 binding selectivity of AIM (autophagy-interacting motif) sequences found within autophagy system proteins provides insights into their biological roles, and in the case of disease-associated AIM mutations, potential pathophysio... Read More about Determination of hATG8 Binding Selectivity of AIM (Autophagy-Interacting Motif) Peptides Using Native Electrospray Ionization Mass Spectrometry.

2,2‐Difluoroethylation of Heteroatom Nucleophiles via a Hypervalent Iodine Strategy (2024)
Journal Article
Das, S., McIvor, C., Greener, A., Suwita, C., Argent, S. P., & O'Duill, M. L. (2024). 2,2‐Difluoroethylation of Heteroatom Nucleophiles via a Hypervalent Iodine Strategy. Angewandte Chemie, https://doi.org/10.1002/anie.202410954

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.

A High Capacity Gas Diffusion Electrode for Li–O2 Batteries (2024)
Journal Article
Jenkins, M., Dewar, D., Lagnoni, M., Yang, S., Rees, G. J., Bertei, A., Johnson, L. R., Gao, X., & Bruce, P. G. (2024). A High Capacity Gas Diffusion Electrode for Li–O2 Batteries. Advanced Materials, https://doi.org/10.1002/adma.202405715

The very high theoretical specific energy of the lithium–air (Li–O2) battery (3500 Wh kg−1) compared with other batteries makes it potentially attractive, especially for the electrification of flight. While progress has been made in realizing the Li–... Read More about A High Capacity Gas Diffusion Electrode for Li–O2 Batteries.

A thermophysical investigation of weakly coordinated metals in ionic liquids (2024)
Journal Article
Clarke, C. J., Clayton, T., Palmer, M. J., Lovelock, K. R. J., & Licence, P. (2024). A thermophysical investigation of weakly coordinated metals in ionic liquids. Chemical Science, 15(34), 13832-13840. https://doi.org/10.1039/d4sc03588g

Ionic liquids can solvate metals without strongly coordinating them, which gives a rare opportunity to probe the complexity of weakly coordinated metals through characterisation of liquid properties. In this work we use bis(trifluoromethanesulfonyl)i... Read More about A thermophysical investigation of weakly coordinated metals in ionic liquids.

Room temperature compressed air-stable conductive copper films for flexible electronics (2024)
Journal Article
Pereira, H. J., Makarovsky, O., Amabilino, D. B., & Newton, G. N. (2024). Room temperature compressed air-stable conductive copper films for flexible electronics. npj Flexible Electronics, 8, Article 44. https://doi.org/10.1038/s41528-024-00331-1

The state-of-the-art technology of fabricating printed copper electronics is focussed largely on thermal sintering restricting transition towards heat sensitive flexible substrates. Herein we report a pioneering technology which eliminates the need f... Read More about Room temperature compressed air-stable conductive copper films for flexible electronics.

Supercritical RROP: Exploring the radical ring-opening polymerisation of 2-methylene-1,3,6-trioxocane in supercritical CO2 as a green solvent (2024)
Journal Article
Mehner, F., Hopkins, B., Reynolds-Green, M., Keddie, D. J., Howdle, S. M., & Gaitzsch, J. (2024). Supercritical RROP: Exploring the radical ring-opening polymerisation of 2-methylene-1,3,6-trioxocane in supercritical CO2 as a green solvent. Polymer, 309, Article 127373. https://doi.org/10.1016/j.polymer.2024.127373

Radical ring opening polymerisation (RROP) of cyclic ketene acetals (CKAs) is an attractive technique to synthesize branched, (bio)degradable polyesters. However, CKAs as monomers of RROP suffer from hydrolysis lability, making aqueous heterogeneous... Read More about Supercritical RROP: Exploring the radical ring-opening polymerisation of 2-methylene-1,3,6-trioxocane in supercritical CO2 as a green solvent.

Sustainable, upscaled synthesis of pinene-derived (meth)acrylates and their application as high Tg monomers in styrene/acrylic-based bioderived copolymer coatings (2024)
Journal Article
Pin-Nó, M., L. Jacob, P., Taresco, V., Kastelijn, M., Nabuurs, T., Surti, C., Bilney, J., Daly, J., J. Keddie, D., M. Howdle, S., & A. Stockman, R. (2024). Sustainable, upscaled synthesis of pinene-derived (meth)acrylates and their application as high Tg monomers in styrene/acrylic-based bioderived copolymer coatings. RSC Sustainability, 2(9), 2515-2523. https://doi.org/10.1039/D4SU00210E

n improved synthesis of the pinene-derived monomers (3-pinanyl acrylate 1 and 3-pinanyl methacrylate 2), replacing hazardous and/or expensive reagents from established methods with cheaper, more innocuous and sustainable reagents, is reported; the mo... Read More about Sustainable, upscaled synthesis of pinene-derived (meth)acrylates and their application as high Tg monomers in styrene/acrylic-based bioderived copolymer coatings.

An Improved Diabatization Scheme for Computing the Electronic Circular Dichroism of Proteins (2024)
Journal Article
Rogers, D. M., Do, H., & Hirst, J. D. (2024). An Improved Diabatization Scheme for Computing the Electronic Circular Dichroism of Proteins. Journal of Physical Chemistry B, 128(30), 7350-7361. https://doi.org/10.1021/acs.jpcb.4c02582

We advance the quality of first-principles calculations of protein electronic circular dichroism (CD) through an amelioration of a key deficiency of a previous procedure that involved diabatization of electronic states on the amide chromophore (to ob... Read More about An Improved Diabatization Scheme for Computing the Electronic Circular Dichroism of Proteins.

Strategies for producing high value small molecules in microalgae (2024)
Journal Article
O'Neill, E., & Cagney, M. (2024). Strategies for producing high value small molecules in microalgae. Plant Physiology and Biochemistry, 214, Article 108942. https://doi.org/10.1016/j.plaphy.2024.108942

Eukaryotic microalgae are a diverse group of organisms that can be used for the sustainable production of a wide range of high value compounds, including lipids, flavours and colourants, bioplastics and cosmetics. Optimising total biomass production... Read More about Strategies for producing high value small molecules in microalgae.

Tuning the mechanical properties of molecular perovskites by controlling framework distortions via A-site substitution (2024)
Journal Article
Kronawitter, S. M., Park, S., Hallweger, S. A., Myatt, E., Pitcairn, J., Cliffe, M. J., Daisenberger, D., Drees, M., & Kieslich, G. (2024). Tuning the mechanical properties of molecular perovskites by controlling framework distortions via A-site substitution. Materials Advances, 5(16), 6440-6445. https://doi.org/10.1039/d4ma00587b

Molecular perovskites are important materials in the area of barocalorics, improper ferroelectrics and ferroelastics, where the search for principles that link composition, structure and mechanical properties is a key challenge. Herein, we report the... Read More about Tuning the mechanical properties of molecular perovskites by controlling framework distortions via A-site substitution.