Controlling the outcome of SN2 reactions in ionic liquids: from rational data set design to predictive linear regression models (2020)
Journal Article
Schindl, A., Hawker, R. R., Schaffarczyk McHale, K. S., Liu, K. T.-C., Morris, D. C., Hsieh, A. Y., …Jäger, C. M. (2020). Controlling the outcome of SN2 reactions in ionic liquids: from rational data set design to predictive linear regression models. Physical Chemistry Chemical Physics, 22, 23009 - 23018. https://doi.org/10.1039/d0cp04224b

Rate constants for a bimolecular nucleophilic substitution (SN2) process in a range of ionic liquids are correlated with calculated parameters associated with the charge localisation on the cation of the ionic liquid (including the molecular electros... Read More about Controlling the outcome of SN2 reactions in ionic liquids: from rational data set design to predictive linear regression models.

Metal-Organic Frameworks and Metal-Organic Cages – A Perspective (2020)
Journal Article
Pilgrim, B., & Champness, N. R. (2020). Metal-Organic Frameworks and Metal-Organic Cages – A Perspective. ChemPlusChem, 85(8), 1842-1856. https://doi.org/10.1002/cplu.202000408

© 2020 Wiley-VCH GmbH The fields of metal-organic cages (MOCs) and metal-organic frameworks (MOFs) are both highly topical and continue to develop at a rapid pace. Despite clear synergies between the two fields, overlap is rarely observed. This artic... Read More about Metal-Organic Frameworks and Metal-Organic Cages – A Perspective.

Proteins in Ionic Liquids: Reactions, Applications and Futures (2019)
Journal Article
Schindl, A., Hagen, M. L., Muzammal, S., Gunasekera, H. A., & Croft, A. K. (2019). Proteins in Ionic Liquids: Reactions, Applications and Futures. Frontiers in Chemistry, 7, Article 347. https://doi.org/10.3389/fchem.2019.00347

Biopolymer processing and handling is greatly facilitated by the use of ionic liquids, given the increased solubility, and in some
cases, structural stability imparted to these molecules. Focussing on proteins, we highlight here not just the key dri... Read More about Proteins in Ionic Liquids: Reactions, Applications and Futures.

Ammonium Complexes of Orthoester Cryptands Are Inherently Dynamic and Adaptive (2019)
Journal Article
Wang, X., Shyshov, O., Hanževački, M., Jäger, C. M., & Von Delius, M. (2019). Ammonium Complexes of Orthoester Cryptands Are Inherently Dynamic and Adaptive. Journal of the American Chemical Society, 141(22), 8868-8876. https://doi.org/10.1021/jacs.9b01350

© 2019 American Chemical Society. Fluxional chemical species such as bullvalene have been a valuable source of inspiration and fundamental insight into the nature of chemical bonds. A supramolecular analogue of bullvalene, i.e., a "fluxional host-gue... Read More about Ammonium Complexes of Orthoester Cryptands Are Inherently Dynamic and Adaptive.

Revealing solvent-dependent folding behaviour of mycolic acids from Mycobacterium tuberculosis by advanced simulation analysis (2019)
Journal Article
Groenewald, W., Parra-Cruz, R. A., Jäger, C. M., & Croft, A. K. (2019). Revealing solvent-dependent folding behaviour of mycolic acids from Mycobacterium tuberculosis by advanced simulation analysis. Journal of Molecular Modeling, 25(3), Article 68. https://doi.org/10.1007/s00894-019-3943-5

Mycobacterium tuberculosis remains a persistent pathogen, partly due to its lipid rich cell wall, of which mycolic acids (MAs) are a major component. The fluidity and conformational flexibilities of different MAs in the bacterial cell wall significan... Read More about Revealing solvent-dependent folding behaviour of mycolic acids from Mycobacterium tuberculosis by advanced simulation analysis.

Revealing solvent-dependent folding behavior of mycolic acids from Mycobacterium tuberculosis by advanced simulation analysis (2019)
Journal Article
Groenewald, W., Parra Cruz, R., Jaeger, C., & Croft, A. (2019). Revealing solvent-dependent folding behavior of mycolic acids from Mycobacterium tuberculosis by advanced simulation analysis. Journal of Molecular Modeling, 25, 1-12. https://doi.org/10.1007/s00894-019-3943-5

Mycobacterium tuberculosis remains a persistent pathogen, partly due to its lipid rich cell wall, of which mycolic acids (MAs) are a major component. The fluidity and conformational flexibilities of different MAs in the bacterial cell wall significan... Read More about Revealing solvent-dependent folding behavior of mycolic acids from Mycobacterium tuberculosis by advanced simulation analysis.

Radical Stabilization Energies for Enzyme Engineering: Tackling the Substrate Scope of the Radical Enzyme QueE (2019)
Journal Article
Suess, C. J., Martins, F. L., Croft, A. K., & Jäger, C. M. (2019). Radical Stabilization Energies for Enzyme Engineering: Tackling the Substrate Scope of the Radical Enzyme QueE. Journal of Chemical Information and Modeling, https://doi.org/10.1021/acs.jcim.9b00017

© 2019 American Chemical Society. Experimental assessment of catalytic reaction mechanisms and profiles of radical enzymes can be severely challenging due to the reactive nature of the intermediates and sensitivity of cofactors such as iron-sulfur cl... Read More about Radical Stabilization Energies for Enzyme Engineering: Tackling the Substrate Scope of the Radical Enzyme QueE.

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, 19(23), 3279-3287. https://doi.org/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 about Ion - reagent interactions contributing to ionic liquid solvent effects on a condensation reaction.

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), https://doi.org/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 about Radical reaction control in the AdoMet radical enzyme CDG Synthase (QueE): consolidate, destabilize, accelerate.

Reactivity of disulfide bonds is markedly affected by structure and environment: implications for protein modification and stability (2016)
Journal Article
Karimi, M., Ignasiak, M. T., Chan, B., Croft, A. K., Radom, L., Schiesser, C. H., …Davies, M. J. (2016). Reactivity of disulfide bonds is markedly affected by structure and environment: implications for protein modification and stability. Scientific Reports, 6(1), Article 38572. https://doi.org/10.1038/srep38572

© 2016 The Author(s). Disulfide bonds play a key role in stabilizing protein structures, with disruption strongly associated with loss of protein function and activity. Previous data have suggested that disulfides show only modest reactivity with oxi... Read More about Reactivity of disulfide bonds is markedly affected by structure and environment: implications for protein modification and stability.

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. (2016). Structural elements of an NRPS cyclization domain and its intermodule docking domain. Proceedings of the National Academy of Sciences, 113(44), 12432-12437. https://doi.org/10.1073/pnas.1608615113

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 about Structural elements of an NRPS cyclization domain and its intermodule docking domain.

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, 509-523. https://doi.org/10.1039/C5FD00219B

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 about Three dimensional ink-jet printing of biomaterials using ionic liquids and co-solvents.

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, 127-145. https://doi.org/10.1039/c5fd00226e

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 about Developing energy efficient lignin biomass processing – towards understanding mediator behaviour in ionic liquids.

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, https://doi.org/10.1039/c4ra14676j

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 about Computational approaches to understanding reaction outcomes of organic processes in ionic liquids.

Differential spontaneous folding of mycolic acids from Mycobacterium tuberculosis (2013)
Journal Article
Groenewald, W., Baird, M. S., Verschoor, J. A., Minnikin, D. E., & Croft, A. K. (2014). Differential spontaneous folding of mycolic acids from Mycobacterium tuberculosis. Chemistry and Physics of Lipids, 180, 15-22. https://doi.org/10.1016/j.chemphyslip.2013.12.004

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), https://doi.org/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 about UPLC-MS profiling of low molecular weight phlorotannin polymers in Ascophyllum nodosum, Helvetia canaliculata and Fucus spiralis.