Recent Publications

Oglic, D., Oatley, S.A., Macdonald, S.J.F., McInally, T., Garnett, R., Hirst, J.D. & Gärtner, T., Active search for computer-aided drug design. Mol. Inf., 37, 1700130 (2018).
DOI: http://dx.doi.org/10.1002/minf.201700130
Shaw, D.J., Hill, R.E., Simpson, N., Husseini, F.S., Robb, K., Greetham, G.M., Towrie, M., Parker, A.W., Robinson, D., Hirst, J.D., Hoskisson, P.A. & Hunt, N.T., Examining the role of protein structural dynamics in drug resistance in Mycobacterium tuberculosis. Chem. Sci., 8, 8384–8399 (2017).
DOI: http://dx.doi.org/10.1039/c7sc03336b
Suess, C., Hirst, J.D. & Besley, N.A. , Modelling tryptophan-->heme electron and excitation energy transfer rates in myoglobin. J. Comput. Chem., 38, 1495–1502 (2017).
DOI: http://dx.doi.org/10.1002/jcc.24793
Li, Z. & Hirst, J.D., Vibrational structure in the near-ultraviolet electronic circular dichroism spectra of proteins. Chem. Sci., 8, 4318–4333 (2017).
DOI: http://dx.doi.org/10.1039/C7SC00586E
Husseini, F.S., Robinson, D., Hunt, N.T., Parker, A.W. & Hirst, J.D. , Computing infrared spectra of proteins using the exciton model. J. Comput. Chem., 38, 1362–1375 (2017).
DOI: http://dx.doi.org/10.1002/jcc.24674
Sol_-Daura, A., Goovaerts, V., Stroobants, K., Absillis, G., Jim_nez-Lozano, P., Poblet, J.M., Hirst, J.D., Parac-Vogt, T.N. & Carbó, J.J., Probing polyoxometalate-protein interactions using molecular dynamics simulations. Chem. Eur. J., 22, 15280–15289 (2016).
DOI: http://dx.doi.org/10.1002/chem.201602263