• Login
• Admin

Article

Husseini, Fouad S., Robinson, David, Hunt, Neil T., Parker, Anthony W. and Hirst, J.D. (2016) Computing infrared spectra of proteins using the exciton model. Journal of Computational Chemistry, 38 (16). pp. 1362-1375. ISSN 1096-987X

Solé-Daura, Albert, Goovaerts, Vincent, Stroobants, Karen, Absillis, Gregory, Jiménez-Lozano, Pablo, Poblet, Josep M., Hirst, J.D., Parac-Vogt, Tatjana and Carbó, Jorge J. (2016) Probing polyoxometalate-protein interactions using molecular dynamics simulations. Chemistry - a European Journal, 22 (43). pp. 15280-15289. ISSN 1521-3765

Hanson-Heine, Magnus W.D., Husseini, Fouad S., Hirst, J.D. and Besley, Nicholas A. (2016) Simulation of the two-dimensional infrared spectroscopy of peptides using localized normal modes. Journal of Chemical Theory and Computation, 12 (4). pp. 1905-1918. ISSN 1549-9626

Mulholland, Sam, Turpin, Eleanor R., Bonev, Boyan B. and Hirst, J.D. (2016) Docking and molecular dynamics simulations of the ternary complex nisin2:lipid II. Scientific Reports, 6 (21185). pp. 1-11. ISSN 2045-2322

Hirst, J.D., Glowacki, D.R. and Baaden, M. (2014) Molecular simulations and visualization: introduction and overview. Faraday Discussions, 169 . pp. 9-22. ISSN 1359-6640

Turpin, Eleanor R., Mulholland, S., Teale, A.M., Bonev, B.B. and Hirst, J.D. (2014) New CHARMM force field parameters for dehydrated amino acid residues, the key to lantibiotic molecular dynamics simulations. RSC Advances, 4 . pp. 48621-48631. ISSN 2046-2069

Baker, J.A. and Hirst, J.D. (2014) Accelerating electrostatic pair methods on graphical processing units to study molecules in supercritical carbon dioxide. Faraday Discussions, 169 . pp. 343-357. ISSN 1359-6640

Aguado-Ullate, Sonia, Baker, J.A., González-González, Vanessa, Müller, Christian, Hirst, J.D. and Carbó, Jorge J. (2014) A theoretical study of the activity in Rh-catalyzed hydroformylation: the origin of the enhanced activity of the π-acceptor phosphinine ligand. Catalysis Science and Technology, 4 . pp. 979-987. ISSN 2044-4753

Hussain, A., Shaw, P.E. and Hirst, J.D. (2011) Molecular dynamics simulations and in silico peptide ligand screening of the Elk-1 ETS domain. Journal of Cheminformatics, 3 (49). ISSN 1758-2946

Baker, J.A. and Hirst, J.D. (2011) Molecular dynamics simulations using graphics processing units. Molecular Informatics, 30 (6-7). 498 -504. ISSN 1868-1751

Oakley, Mark T., Hainam, Do, Hirst, J.D. and Wheatley, Richard J. (2011) First principles predictions of thermophysical properties of refrigerant mixtures. Journal of Chemical Physics, 134 . p. 114518. ISSN 0021-9606

Kountouris, Peter and Hirst, J.D. (2010) Predicting β-turns and their types using predicted backbone dihedral angles and secondary structures. BMC Bioinformatics, 11 . p. 407. ISSN 1471-2105

Jain, Pooja and Hirst, J.D. (2009) Exploring protein structural dissimilarity to facilitate structure classification. BMC Structural Biology, 9 . p. 60. ISSN 1472-6807