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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, 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.

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.