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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., 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.

Dynamic pH responsivity of triazole-based self-immolative linkers (2020)
Journal Article
Stevens, M. M., Roberts, D. A., Pilgrim, B. S., & Dell, T. N. (2020). Dynamic pH responsivity of triazole-based self-immolative linkers. Chemical Science, 11(14), 3713-3718. https://doi.org/10.1039/d0sc00532k

Gating the release of chemical payloads in response to transient signals is an important feature of ‘smart’ delivery systems. Herein, we report a triazole-based self-immolative linker that can be reversibly paused or slowed and restarted throughout i... Read More about Dynamic pH responsivity of triazole-based self-immolative linkers.

Radical Stabilization Energies for Enzyme Engineering – Tackling the Substrate Scope of the Radical Enzyme QueE (2019)
Journal Article
Suess, C., Martins, F., Croft, A., & Jaeger, C. (in press). 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

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 clusters. Here we present an enzyme... Read More about Radical Stabilization Energies for Enzyme Engineering – Tackling the Substrate Scope of the Radical Enzyme QueE.

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, 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, https://doi.org/10.1021/jacs.9b01350

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–guest system”, in which the ensemble... Read More about Ammonium Complexes of Orthoester Cryptands Are Inherently Dynamic and Adaptive.

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.

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), 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.

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, 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.

Multivalent Crown Ether Receptors Enable Allosteric Regulation of Anion Exchange in an Fe4L6 Tetrahedron (2018)
Journal Article
von Krbek, L. K. S., Roberts, D. A., Pilgrim, B. S., Schalley, C. A., & Nitschke, J. R. (2018). Multivalent Crown Ether Receptors Enable Allosteric Regulation of Anion Exchange in an Fe4L6 Tetrahedron. Angewandte Chemie International Edition, 57(43), 14121-14124. https://doi.org/10.1002/anie.201808534

We report a strategy for regulating the rate of internally bound anion exchange within an Fe4L6 metal–organic tetrahedron through external coordination of tripodal tris(alkylammonium) cations. The cage features three flexible 18‐crown‐6 receptors at... Read More about Multivalent Crown Ether Receptors Enable Allosteric Regulation of Anion Exchange in an Fe4L6 Tetrahedron.

Covalent Post-assembly Modification Triggers Multiple Structural Transformations of a Tetrazine-Edged Fe4L6 Tetrahedron (2018)
Journal Article
Roberts, D. A., Pilgrim, B. S., Sirvinskaite, G., Ronson, T. K., & Nitschke, J. R. (2018). Covalent Post-assembly Modification Triggers Multiple Structural Transformations of a Tetrazine-Edged Fe4L6 Tetrahedron. Journal of the American Chemical Society, 140(30), 9616-9623. https://doi.org/10.1021/jacs.8b05082

Covalent post-assembly modification (PAM) reactions are useful synthetic tools for functionalizing and stabilizing self-assembled metal–organic complexes. Recently, PAM reactions have also been explored as stimuli for triggering supramolecular struct... Read More about Covalent Post-assembly Modification Triggers Multiple Structural Transformations of a Tetrazine-Edged Fe4L6 Tetrahedron.

Anaerobic radical enzymes for biotechnology (2018)
Journal Article
Jäger, C. M., & Croft, A. K. (2018). Anaerobic radical enzymes for biotechnology. ChemBioEng Reviews, 5(3), 143-162. https://doi.org/10.1002/cben.201800003

Enzymes that proceed through radical intermediates have a rich chemistry that includes functionalisation of otherwise unreactive carbon atoms, carbon-skeleton rearrangements, aromatic reductions, and unusual eliminations. Especially under anaerobic c... Read More about Anaerobic radical enzymes for biotechnology.

Improved NOE fitting for flexible molecules based on molecular mechanics data – a case study with S-adenosylmethionine (2018)
Journal Article
Bame, J., Hoeck, C., Carrington, M. J., Butts, C. P., Jäger, C. M., & Croft, A. K. (2018). Improved NOE fitting for flexible molecules based on molecular mechanics data – a case study with S-adenosylmethionine. Physical Chemistry Chemical Physics, 11(20), https://doi.org/10.1039/C7CP07265A

The use of molecular dynamics (MD) calculations to derive relative populations of conformers is highly sensitive to both timescale and parameterisation of the MD. Where these calculations are coupled with NOE data to determine the dynamics of a molec... Read More about Improved NOE fitting for flexible molecules based on molecular mechanics data – a case study with S-adenosylmethionine.

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), 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.

Pathway-Dependent Post-assembly Modification of an Anthracene-Edged MII4L6 Tetrahedron (2016)
Journal Article
Ronson, T. K., Pilgrim, B. S., & Nitschke, J. R. (2016). Pathway-Dependent Post-assembly Modification of an Anthracene-Edged MII4L6 Tetrahedron. Journal of the American Chemical Society, 138(33), 10417-10420. https://doi.org/10.1021/jacs.6b06710

FeII4L6 tetrahedral cage 1 undergoes post-assembly modification (PAM) via a Diels–Alder cycloaddition of the anthracene panels of the cage with tetracyanoethylene (TCNE). The modified cage 2 possesses an enclosed cavity suitable for encapsulation of... Read More about Pathway-Dependent Post-assembly Modification of an Anthracene-Edged MII4L6 Tetrahedron.

Perfluorinated Ligands Induce Meridional Metal Stereochemistry to Generate M8L12, M10L15, and M12L18 Prisms (2016)
Journal Article
Kieffer, M., Pilgrim, B. S., Ronson, T. K., Roberts, D. A., Aleksanyan, M., & Nitschke, J. R. (2016). Perfluorinated Ligands Induce Meridional Metal Stereochemistry to Generate M8L12, M10L15, and M12L18 Prisms. Journal of the American Chemical Society, 138(21), 6813-6821. https://doi.org/10.1021/jacs.6b02445

FeII4L6 tetrahedral cage 1 undergoes post-assembly modification (PAM) via a Diels–Alder cycloaddition of the anthracene panels of the cage with tetracyanoethylene (TCNE). The modified cage 2 possesses an enclosed cavity suitable for encapsulation of... Read More about Perfluorinated Ligands Induce Meridional Metal Stereochemistry to Generate M8L12, M10L15, and M12L18 Prisms.

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.