Hirst, Jonathan - University of Nottingham

个人简介

Professor Jonathan Hirst obtained his B.A. in chemistry from Oxford University in 1990. He received his Ph. D. from London University in 1993, under the supervision of Dr. Michael Sternberg at the Imperial Cancer Research Fund. He spent the following three years as a postdoctoral research associate in the United States with Professor Charles Brooks III, first at Carnegie Mellon University, Pittsburgh, and subsequently at The Scripps Research Institute, La Jolla, as a recipient of a Human Frontiers Long-term Fellowship. In 1996, he was promoted to Assistant Professor. In 1999, he was appointed as a Lecturer in Computational and Theoretical Chemistry at the University of Nottingham. In 2002, he was promoted to Reader and in 2004 to Professor in Computational Chemistry. Since 2005, he has been the Editor of the Journal of Molecular Graphics and Modelling. In 2012, he became the Head of the Department of Physical and Theoretical Chemistry. In Aug 2013, he relinquished this role to become the Head of the School of Chemistry.

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MULHOLLAND, S., TURPIN, E.R., BONEV, B.B. and HIRST, J.D., 2016. Docking and molecular dynamics simulations of the ternary complex nisin2:lipid II Scientific Reports. 6, 21185 HANSON-HEINE, MAGNUS W. D., HUSSEINI, FOUAD S., HIRST, JONATHAN D. and BESLEY, NICHOLAS A., 2016. Simulation of Two-Dimensional Infrared Spectroscopy of Peptides Using Localized Normal Modes JOURNAL OF CHEMICAL THEORY AND COMPUTATION. 12(4), 1905-1918 SOLé-DAURA A, GOOVAERTS V, STROOBANTS K, ABSILLIS G, JIMéNEZ-LOZANO P, POBLET JM, HIRST JD, PARAC-VOGT TN and CARBó JJ, 2016. Probing Polyoxometalate-Protein Interactions Using Molecular Dynamics Simulations. Chemistry A European Journal. 22(43), 15280-15289 LI, ZHUO, ROBINSON, DAVID and HIRST, JONATHAN D., 2015. Vibronic structure in the far-UV electronic circular dichroism spectra of proteins FARADAY DISCUSSIONS. 177, 329-344 AGUADO-ULLATE, SONIA, BAKER, JOHN A., GONZALEZ-GONZALEZ, VANESSA, MUELLER, CHRISTIAN, HIRST, JONATHAN D. and CARBO, JORGE J., 2014. A theoretical study of the activity in Rh-catalysed hydroformylation: the origin of the enhanced activity of the pi-acceptor phosphinine ligand CATALYSIS SCIENCE & TECHNOLOGY. 4(4), 979-987 HIRST, JONATHAN D., GLOWACKI, DAVID R. and BAADEN, MARC, 2014. Molecular simulations and visualization: introduction and overview FARADAY DISCUSSIONS. 169, 9-22 BAKER, JOHN A. and HIRST, JONATHAN D., 2014. Accelerating electrostatic pair methods on graphical processing units to study molecules in supercritical carbon dioxide FARADAY DISCUSSIONS. 169, 343-357 ELEANOR R TURPIN, HUEY-JEN FANG, NEIL R. THOMAS and JONATHAN D. HIRST, 2013. Cooperativity and Site Selectivity in the Ileal Lipid Binding Protein Biochemistry. 52(27), 4723–4733 HILL RE, HUNT NT and HIRST JD, 2013. Studying biomacromolecules with two-dimensional infrared spectroscopy. Advances in protein chemistry and structural biology. 93, 1-36 DO H, HIRST JD and WHEATLEY RJ, 2012. Calculation of partition functions and free energies of a binary mixture using the energy partitioning method: application to carbon dioxide and methane. The journal of physical chemistry. B. 116(15), 4535-42 ELEANOR R TURPIN and JONATHAN D HIRST, 2012. Transformation of the dihedral corrective map for d-amino residues using the CHARMM force field Chemical Physics Letters. 543, 142–147 GAIGEOT, MARIE-PIERRE, BESLEY, NICHOLAS A and HIRST, JONATHAN D, 2011. Modeling the infrared and circular dichroism spectroscopy of a bridged cyclic diamide. Journal of Physical Chemistry. B. 115(18), 5526-35 CHEN, P., EVANS, C.-L., HIRST, J.D. and SEARLE, M.S., 2011. Structural insights into the two sequential folding transition states of the PB1 domain of NBR1 from phi-value analysis and biased molecular dynamics simulations Biochemistry. 50, 125-135 OAKLEY, MARK T, DO, HAINAM, HIRST, JONATHAN D and WHEATLEY, RICHARD J, 2011. First principles predictions of thermophysical properties of refrigerant mixtures. Journal of Chemical Physics. 134(11), 114518 ROBINSON, D., BESLEY, N.A., O'SHEA, P. and HIRST, J.D., 2011. Water order profiles on phospholipid/cholesterol membrane bilayer surfaces Journal of Computational Chemistry. 32(12), 2613-2618 ROBINSON, D., BESLEY, N.A., O'SHEA, P. and HIRST, J.D., 2011. Di-8-ANEPPS emission spectra in phospholipid/cholesterol membranes: a theoretical study Journal of Physical Chemistry B. 115(14), 4160-4167 ABRAR HUSSAIN, PETER E SHAW and JONATHAN D HIRST, 2011. Molecular dynamics simulations and in silico peptide ligand screening of the Elk-1 ETS domain. Journal of Cheminformatics. 3(1), 49 DO, H., HIRST, J.D. and WHEATLEY, R.J., 2011. Rapid calculation of partition functions and free energies of fluids Journal of Chemical Physics. 135(17), 174105 DO, H, WHEATLEY, RJ and HIRST, JD, 2011. Molecular Simulation Of The Binary Mixture Of 1-1-1-2-Tetrafluoroethane And Carbon Dioxide Physical Chemistry Chemical Physics. 13(34), 15708-15713 PU, MC, GARRAHAN, JP and HIRST, JD, 2011. Comparison Of Implicit Solvent Models And Force Fields In Molecular Dynamics Simulations Of The Pb1 Domain Chemical Physics Letters. 515(4-6), 283-289 BAKER, JA and HIRST, JD, 2011. Molecular Dynamics Simulations Using Graphics Processing Units Molecular Informatics. 30(6-7), 498-504 TURPIN, ELEANOR R, BONEV, BOYAN B and HIRST, JONATHAN D, 2010. Stereoselective Disulfide Formation Stabilizes the Local Peptide Conformation in Nisin Mimics. Biochemistry. 49, 9594-9603 KOUNTOURIS, PETROS and HIRST, JONATHAN D, 2010. Predicting beta-turns and their types using predicted backbone dihedral angles and secondary structures. BMC bioinformatics. 11, 407 DO, HAINAM, WHEATLEY, RICHARD J and HIRST, JONATHAN D, 2010. Gibbs ensemble Monte Carlo simulations of binary mixtures of methane, difluoromethane, and carbon dioxide. Journal of Physical Chemistry. B. 114(11), 3879-86 JIANG, JUN, ABRAMAVICIUS, DARIUS, BULHELLER, BENJAMIN M, HIRST, JONATHAN D and MUKAMEL, SHAUL, 2010. Ultraviolet spectroscopy of protein backbone transitions in aqueous solution: combined QM and MM simulations. Journal of Physical Chemistry B. 114(24), 8270-8277