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., Gilbert, A., Prescott, S. W., Haines, R. S., Croft, A. K., Harper, J. B., & 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.

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.

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.

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.