Recent Publications

Haywood, A.L.; Redshaw, J.; Hanson-Heine, M.W.D.; Taylor, A.; Brown, A.; Mason, A.M.; Gaertner, T. and Hirst, J.D., Kernel methods for predicting yields of chemical reactions. J. Chem. Inf. Mod., 62, 2077–2091 (2022).
DOI: http://dx.doi.org/10.1021/acs.jcim.1c00699

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Guest, E.E., Cervantes Vasquez, L.F., Pickett, S.D., Brooks, C.L., Hirst, J.D., Alchemical free energy methods applied to complexes of the first bromodomain of BRD4. J. Chem. Inf. Mod., 62, 1458–1470 (2022).
DOI: http://dx.doi.org/10.1021/acs.jcim.1c01229

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Derbenev, I.N.; Dowden, J.; Twycross, J.; Hirst, J.D., Software tools for green and sustainable chemistry. Curr. Opin. Green Sus. Chem., 35, 100623 (2022).
DOI: http://dx.doi.org/10.1016/j.cogsc.2022.100623

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Gaughan, S.J.H., Hirst, J.D., Croft, A.K. & Jaeger, C.M., The effect of oriented electric fields on biologically relevant iron-sulfur clusters: Tuning redox reactivity for catalysis. J. Chem. Inf. Mod., 62, 591–601 (2022).
DOI: http://dx.doi.org/10.1021/acs.jcim.1c00791

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