Research Repository

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Ion - reagent interactions contributing to ionic liquid solvent effects on a condensation reaction (2018)
Journal Article
Keaveney, S. T., Harper, J. B., & Croft, A. K. (2018). Ion - reagent interactions contributing to ionic liquid solvent effects on a condensation reaction. ChemPhysChem, doi:10.1002/cphc.201800695

Molecular dynamics simulations of solutions of hexan-1-amine or 4-methoxybenzaldehyde in acetonitrile, an ionic liquid/ acetonitrile mixture (XIL = 0.2), and a number of different (neat) ionic liquids were performed, to further understand the solvent... Read More

Radical reaction control in the AdoMet radical enzyme CDG Synthase (QueE): consolidate, destabilize, accelerate (2016)
Journal Article
Jäger, C. M., & Croft, A. K. (2017). Radical reaction control in the AdoMet radical enzyme CDG Synthase (QueE): consolidate, destabilize, accelerate. Chemistry - A European Journal, 23(4), doi:10.1002/chem.201604719

Controlling radical intermediates and thus catalysing and directing complex radical reactions is a central feature of S-adensosylmethionine (SAM)-dependent radical enzymes. We report ab initio and DFT calculations highlighting the specific influence... Read More

Structural elements of an NRPS cyclization domain and its intermodule docking domain (2016)
Journal Article
Dowling, D. P., Kung, Y., Croft, A. K., Taghizadeh, K., Kelly, W. L., Walsh, C. T., & Drennan, C. L. (in press). Structural elements of an NRPS cyclization domain and its intermodule docking domain. Proceedings of the National Academy of Sciences, 113(44), doi:10.1073/pnas.1608615113. ISSN 1091-6490

Epothilones are thiazole-containing natural products with anticancer activity that are biosynthesized by polyketide synthase (PKS)-nonribosomal peptide synthetase (NRPS) enzymes EpoA-F. A cyclization domain of EpoB (Cy) assembles the thiazole functio... Read More

Three dimensional ink-jet printing of biomaterials using ionic liquids and co-solvents (2016)
Journal Article
Gunasekera, D. H., Kuek, S., Hasanaj, D., He, Y., Tuck, C., Croft, A. K., & Wildman, R. D. (2016). Three dimensional ink-jet printing of biomaterials using ionic liquids and co-solvents. Faraday Discussions, 190, doi:10.1039/C5FD00219B. ISSN 1359-6640

1-Ethyl-3-methylimidazolium acetate ([C2C1Im][OAc]) and 1-butyl-3-methylimidazolium acetate ([C4C1Im][OAc]) have been used as solvents for the dissolution and ink-jet printing of cellulose from 1.0 to 4.8 wt%, mixed with the co-solvents 1-butanol and... Read More

Developing energy efficient lignin biomass processing: towards understanding mediator behaviour in ionic liquids (2016)
Journal Article
Eshtaya, M., Ejigu, A., Stephens, G., Walsh, D. A., Chen, G. Z., & Croft, A. K. (2016). Developing energy efficient lignin biomass processing: towards understanding mediator behaviour in ionic liquids. Faraday Discussions, 190, doi:10.1039/c5fd00226e. ISSN 1359-6640

Environmental concerns have brought attention to the requirement for more efficient and renewable processes for chemicals production. Lignin is the second most abundant natural polymer, and might serve as a sustainable resource for manufacturing fuel... Read More

Computational approaches to understanding reaction outcomes of organic processes in ionic liquids (2015)
Journal Article
Keaveney, S. T., Harper, J. B., & Croft, A. K. (in press). Computational approaches to understanding reaction outcomes of organic processes in ionic liquids. RSC Advances, 5, doi:10.1039/c4ra14676j. ISSN 2046-2069

This review considers how various computational methods have been applied to explain the changes in reaction outcome on moving from a molecular to an ionic liquid solvent. Initially, different conceptual approaches to modelling ionic liquids are disc... Read More

UPLC-MS profiling of low molecular weight phlorotannin polymers in Ascophyllum nodosum, Helvetia canaliculata and Fucus spiralis (2013)
Journal Article
Tierney, M. S., Soler-Vila, A., Rai, D. K., Croft, A. K., Brunton, N. P., & Smyth, T. J. (2014). UPLC-MS profiling of low molecular weight phlorotannin polymers in Ascophyllum nodosum, Helvetia canaliculata and Fucus spiralis. Metabolomics, 10(3), doi:10.1007/s11306-013-0584-z

Phlorotannins are a group of complex polymers, found in particular brown macroalgae, composed solely of the monomer phloroglucinol (1,3,5-trihydroxybenzene). Their structural complexity arises from the number of possible linkage positions between eac... Read More