Recent Publications

129. 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
128. 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
127. Solé-Daura, A., Goovaerts, V., Stroobants, K., Absillis, G., Jiménez-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
126. Mulholland, S., Turpin, E.R., Bonev, B.B. & Hirst, J.D. , Docking and molecular dynamics simulations of the ternary complex nisin2:lipid II. Sci. Rep, 6, 21185 (2016).
DOI: http://dx.doi.org/10.1038/srep21185
125. Hanson-Heine, M.W.D., Husseini, F., Hirst, J.D. & Besley, N.A., Simulation of the two-dimensional infrared spectroscopy of peptides using localized normal modes. J. Chem. Theor. Comput., 12, 1905–1918 (2016).
DOI: http://dx.doi.org/10.1021/acs.jctc.5b01198
124. Li, Z., Robinson, D. & Hirst, J.D., Vibronic structure in the far-UV electronic circular dichroism spectra of proteins. Faraday Discussion, 177, 329–344 (2015).
DOI: http://dx.doi.org/10.1039/C4FD00163J