Recent Publications

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
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
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
Turpin, E.R., Mulholland, S., Bonev, B. & Hirst, J.D., New CHARMM force field parameters for dehydrated amino acid residues, the key to lantibiotic molecular dynamics simulations. RSC Advances., 4, 48621–48631 (2014).
DOI: http://dx.doi.org/10.1039/c4ra09897h
Baker, J.A. & Hirst, J.D., Accelerating electrostatic pair methods on graphical processing units to study molecules in supercritical carbon dioxide. Faraday Discussion, 169, 343–357 (2014).
DOI: http://dx.doi.org/10.1039/c4fd00012a
Hirst, J.D., Glowacki, D., Baaden, M., Molecular simulations and visualization: introduction and overview. Faraday Discussion, 169, 922 (2014).
DOI: http://dx.doi.org/10.1039/c4fd90024c
Aguado-Ullate, S., Baker, J.A., González-González, V., Müller, C., Hirst, J.D., Carbó, J.J., A theoretical study of the activity in Rh-catalysed hydroformylation: the origin of the enhanced activity of the p-acceptor phosphinine ligand. Catal. Sci. Technol., 4, 979–987 (2014).
DOI: http://dx.doi.org/10.1039/c3cy00956d