Recent Publications

Chio, H.; Guest, E.E.; Hobman, J.L.; Dottorini, T.; Hirst, J.D. & Stekel, D.J., Predicting bioactivity of antibiotic metabolites by molecular docking. J. Mol. Graph. Model., 123, 108508 (2023).
DOI: http://dx.doi.org/10.1016/j.jmgm.2023.108508

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Boobier, S., Davies, J.C., Derbenev, I.N., Handley, C.M. & Hirst, J.D., AI4Green: An Open-Source ELN for Green and Sustainable Chemistry. J. Chem. Inf. Mod., 63, 2895–2901 (2023).
DOI: http://dx.doi.org/10.1021/acs.jcim.3c00306

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Redshaw, J.; Ting, D.S.J.; Brown, A.; Gaertner, T.; Hirst, J.D., Krein Support Vector Machine Classification of Antimicrobial Peptides. Digital Discovery, 2, 502–511 (2023).
DOI: http://dx.doi.org/10.1039/D3DD00004D

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Jiang, L.; Hirst, J.D. & Do, H., Dynamic Disorder Drives Exciton Dynamics in Molecular Crystals: A Case Study. J. Phys. Chem. C, 127, 5519–5532 (2023).
DOI: http://dx.doi.org/10.1021/acs.jpcc.2c07984

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Griffiths, R.C.; Smith, F.R.; Li, D.; Wyatt, J.; Rogers, D.M.; Long, J.E.; Cusin, L.M.L.; Tighe, P.J.; Layfield, R.; Hirst, J.D. & Mitchell, N.J. , Cysteine-Selective Modification of Peptides and Proteins via Desulfurative C-C Bond Formation. Chem. Eur. J., 29, e202202503 (2023).
DOI: http://dx.doi.org/10.1002/chem.202202503

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Rogers, D.M.; Do, H. & Hirst, J.D., Electronic Circular Dichroism of Proteins Computed Using a Diabatisation Scheme. Mol. Phys., 121, e2133748 (2023).
DOI: http://dx.doi.org/10.1080/00268976.2022.2133748

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