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Jonathan Hirst

Professor of Computational Chemistry & Royal Academy of Engineering Chair in Emerging Technologies, Faculty of Science

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Biography

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 糖心原创. In 2002, he was promoted to Reader and in 2004 to Professor in Computational Chemistry. 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, concluding a four-year term in 2017. In 2020, he was awarded a Royal Academy of Engineering Chair in Emerging Technologies.

Research Summary

Professor Hirst's research focuses on the application of computational chemistry to challenging problems in chemistry and biology. His research spans a wide range, from the quantum chemistry of small… read more

Recent Publications

  • JIANG, LING, HIRST, JONATHAN D. and DO, HAINAM, 2023. Dynamic Disorder Drives Exciton Dynamics in Diketopyrrolopyrrole-Thiophene-Containing Molecular Crystals JOURNAL OF PHYSICAL CHEMISTRY C. 127(11), 5519-5532
  • GRIFFITHS, RHYS C., SMITH, FRANCES R., LI, DIYUAN, WYATT, JASMINE, ROGERS, DAVID M., LONG, JED E., CUSIN, LOLA M. L., TIGHE, PATRICK J., LAYFIELD, ROBERT, HIRST, JONATHAN D., MUELLER, MANUEL M. and MITCHELL, NICHOLAS J., 2023. Cysteine-Selective Modification of Peptides and Proteins via Desulfurative C-C Bond Formation CHEMISTRY-A EUROPEAN JOURNAL.
  • DAVIES, JOSEPH C., PATTISON, DAVID and HIRST, JONATHAN D., 2023. Machine learning for yield prediction for chemical reactions using in situ sensors JOURNAL OF MOLECULAR GRAPHICS & MODELLING. 118,
  • LENTZ, JOACHIM C., CAVANAGH, ROBERT, MOLONEY, CARA, PIN, BRUNO FALCONE, KORTSEN, KRISTOFFER, FOWLER, HARRIET R., JACOB, PHILIPPA L., KRUMINS, EDUARDS, CLARK, CHARLOTTE, MACHADO, FABRICIO, BREITKREUZ, NICHOLAS, CALE, BEN, GODDARD, AMY R., HIRST, JONATHAN D., TARESCO, VINCENZO and HOWDLE, STEVEN M., 2022. N-Hydroxyethyl acrylamide as a functional eROP initiator for the preparation of nanoparticles under "greener" reaction conditions POLYMER CHEMISTRY. 13(42), 6032-6045

Current Research

Professor Hirst's research focuses on the application of computational chemistry to challenging problems in chemistry and biology. His research spans a wide range, from the quantum chemistry of small molecules and the spectroscopic properties of proteins, to the application of state-of-the-art statistical and computer science methodology to problems in bioinformatics, drug design and sustainable chemistry. Insights from the work on formamide and other small amides have been applied to studies of proteins and have led to significant improvements in the calculation of the circular dichroism of proteins from first principles. The success of Hirst's quantum chemical research is reflected in the number of collaborations with biomolecular experimentalists. His calculations on protein circular dichroism spectroscopy, a key technique in structural biology, are the most accurate to be published. Another aspect of Hirst's research focuses on the study of protein-ligand interactions, using techniques including QSAR, machine learning, neural networks, docking, molecular dynamics (MD) simulations and quantum chemistry.

  • JIANG, LING, HIRST, JONATHAN D. and DO, HAINAM, 2023. Dynamic Disorder Drives Exciton Dynamics in Diketopyrrolopyrrole-Thiophene-Containing Molecular Crystals JOURNAL OF PHYSICAL CHEMISTRY C. 127(11), 5519-5532
  • GRIFFITHS, RHYS C., SMITH, FRANCES R., LI, DIYUAN, WYATT, JASMINE, ROGERS, DAVID M., LONG, JED E., CUSIN, LOLA M. L., TIGHE, PATRICK J., LAYFIELD, ROBERT, HIRST, JONATHAN D., MUELLER, MANUEL M. and MITCHELL, NICHOLAS J., 2023. Cysteine-Selective Modification of Peptides and Proteins via Desulfurative C-C Bond Formation CHEMISTRY-A EUROPEAN JOURNAL.
  • DAVIES, JOSEPH C., PATTISON, DAVID and HIRST, JONATHAN D., 2023. Machine learning for yield prediction for chemical reactions using in situ sensors JOURNAL OF MOLECULAR GRAPHICS & MODELLING. 118,
  • LENTZ, JOACHIM C., CAVANAGH, ROBERT, MOLONEY, CARA, PIN, BRUNO FALCONE, KORTSEN, KRISTOFFER, FOWLER, HARRIET R., JACOB, PHILIPPA L., KRUMINS, EDUARDS, CLARK, CHARLOTTE, MACHADO, FABRICIO, BREITKREUZ, NICHOLAS, CALE, BEN, GODDARD, AMY R., HIRST, JONATHAN D., TARESCO, VINCENZO and HOWDLE, STEVEN M., 2022. N-Hydroxyethyl acrylamide as a functional eROP initiator for the preparation of nanoparticles under "greener" reaction conditions POLYMER CHEMISTRY. 13(42), 6032-6045
  • ROGERS, DAVID M., DO, HAINAM and HIRST, JONATHAN D., 2022. Electronic circular dichroism of proteins computed using a diabatisation scheme MOLECULAR PHYSICS.
  • SILVA, ARNALDO F., GUEST, ELLEN E., FALCONE, BRUNO N., PICKETT, STEPHEN D., ROGERS, DAVID M. and HIRST, JONATHAN D., 2022. Free energy perturbation calculations of tetrahydroquinolines complexed to the first bromodomain of BRD4 MOLECULAR PHYSICS.
  • JIANG, LING, HIRST, JONATHAN D. and DO, HAINAM, 2022. Structure-Property Relationships in Amorphous Thieno[3,2-b]thiophene-Diketopyrrolopyrrole-Thiophene-Containing Polymers JOURNAL OF PHYSICAL CHEMISTRY C. 126(26), 10842-10854
  • DERBENEV, IVAN N., DOWDEN, JAMES, TWYCROSS, JAMIE and HIRST, JONATHAN D., 2022. Software tools for green and sustainable chemistry CURRENT OPINION IN GREEN AND SUSTAINABLE CHEMISTRY. 35,
  • GUEST, ELLEN E., CERVANTES, LUIS F., PICKETT, STEPHEN D., BROOKS, CHARLES L., III and HIRST, JONATHAN D., 2022. Alchemical Free Energy Methods Applied to Complexes of the First Bromodomain of BRD4 JOURNAL OF CHEMICAL INFORMATION AND MODELING. 62(6), 1458-1470
  • GAUGHAN, SAMUEL J. H., HIRST, JONATHAN D., CROFT, ANNA K. and JAGER, CHRISTOF M., 2022. Effect of Oriented Electric Fields on Biologically Relevant Iron-Sulfur Clusters: Tuning Redox Reactivity for Catalysis JOURNAL OF CHEMICAL INFORMATION AND MODELING. 62(3), 591-601
  • HAYWOOD, ALEXE L., REDSHAW, JOSEPH, HANSON-HEINE, MAGNUS W. D., TAYLOR, ADAM, BROWN, ALEX, MASON, ANDREW M., GAERTNER, THOMAS and HIRST, JONATHAN D., 2022. Kernel Methods for Predicting Yields of Chemical Reactions JOURNAL OF CHEMICAL INFORMATION AND MODELING. 62(9), 2077-2092
  • PACHECO, ANA A. C., DA SILVA FILHO, ARNALDO F., KORTSEN, KRISTOFFER, HANSON-HEINE, MAGNUS W. D., TARESCO, VINCENZO, HIRST, JONATHAN D., LANSALOT, MURIEL, D'AGOSTO, FRANCK and HOWDLE, STEVEN M., 2021. Influence of structure and solubility of chain transfer agents on the RAFT control of dispersion polymerisation in scCO(2) CHEMICAL SCIENCE. 12(3), 1016-1030
  • ZHOU, JIAJUN, WU, SHIYING, LEE, BOON GIIN, CHEN, TIANWEI, HE, ZIQI, LEI, YUKUN, TANG, BENCAN and HIRST, JONATHAN D., 2021. Machine-Learning-Enabled Virtual Screening for Inhibitors of Lysine-Specific Histone Demethylase 1 MOLECULES. 26(24),
  • HIRST, JONATHAN D., 2021. Memorial Viewpoint for Nicholas A. Besley JOURNAL OF PHYSICAL CHEMISTRY A. 125(38), 8345-8346
  • ROBINSON, DAVID, ALARFAJI, SALEH S. and HIRST, JONATHAN D., 2021. Benzene, Toluene, and Monosubstituted Derivatives: Diabatic Nature of the Oscillator Strengths of S-1 -> S-0 Transitions JOURNAL OF PHYSICAL CHEMISTRY A. 125(24), 5237-5245
  • GUEST, ELLEN E., PICKETT, STEPHEN D. and HIRST, JONATHAN D., 2021. Structural variation of protein-ligand complexes of the first bromodomain of BRD4 ORGANIC & BIOMOLECULAR CHEMISTRY. 19(25), 5632-5641
  • SEGATTA, FRANCESCO, ROGERS, DAVID M., DYER, NAOMI T., GUEST, ELLEN E., LI, ZHUO, DO, HAINAM, NENOV, ARTUR, GARAVELLI, MARCO and HIRST, JONATHAN D., 2021. Near-Ultraviolet Circular Dichroism and Two-Dimensional Spectroscopy of Polypeptides MOLECULES. 26(2),
  • JIANG, LING, ROGERS, DAVID M, HIRST, JONATHAN D and DO, HAINAM, 2020. Force Fields for Macromolecular Assemblies Containing Diketopyrrolopyrrole and Thiophene. Journal of chemical theory and computation. 16(8), 5150-5162
  • AUVRAY, FRANCOIS and HIRST, JONATHAN D., 2020. JOURNAL OF PHYSICAL CHEMISTRY B. 124(26), 5380-5392
  • BAIZ, CARLOS R, BLASIAK, BARTOSZ, BREDENBECK, JENS, CHO, MINHAENG, CHOI, JUN-HO, CORCELLI, STEVEN A, DIJKSTRA, AREND G, FENG, CHI-JUI, GARRETT-ROE, SEAN, GE, NIEN-HUI, HANSON-HEINE, MAGNUS W D, HIRST, JONATHAN D, JANSEN, THOMAS L C, KWAC, KIJEONG, KUBARYCH, KEVIN J, LONDERGAN, CASEY H, MAEKAWA, HIROAKI, REPPERT, MIKE, SAITO, SHINJI, ROY, SANTANU, SKINNER, JAMES L, STOCK, GERHARD, STRAUB, JOHN E, THIELGES, MEGAN C, TOMINAGA, KEISUKE, TOKMAKOFF, ANDREI, TORII, HAJIME, WANG, LU, WEBB, LAUREN J and ZANNI, MARTIN T, 2020. Vibrational Spectroscopic Map, Vibrational Spectroscopy, and Intermolecular Interaction. Chemical reviews. 120(15), 7152-7218
  • HANSON-HEINE, MAGNUS W. D. and HIRST, JONATHAN D., 2020. JOURNAL OF PHYSICAL CHEMISTRY A. 124(26), 5408-5414
  • HANSON-HEINE, MAGNUS W. D., ROGERS, DAVID M., WOODWARD, SIMON and HIRST, JONATHAN D., 2020. JOURNAL OF PHYSICAL CHEMISTRY LETTERS. 11(10), 3769-3772
  • ROBINSON, HENRY, OATLEY, STEVEN A., ROWEDDER, JAMES E., SLADE, PAWEL, MACDONALD, SIMON J. F., ARGENT, STEPHEN P., HIRST, JONATHAN D., MCINALLY, THOMAS and MOODY, CHRISTOPHER J., 2020. CHEMISTRY-A EUROPEAN JOURNAL. 26(34), 7678-7684
  • SOLE-DAURA, ALBERT, RODRIGUEZ-FORTEA, ANTONIO, POBLET, JOSEP M., ROBINSON, DAVID, HIRST, JONATHAN D. and CARBO, JORGE J., 2020. Origin of Selectivity in Protein Hydrolysis by Zr(IV)-Containing Metal Oxides as Artificial Proteases ACS CATALYSIS. 10(22), 13455-13467
  • YE, SHENG, ZHONG, KAI, ZHANG, JINXIAO, HU, WEI, HIRST, JONATHAN D., ZHANG, GUOZHEN, MUKAMEL, SHAUL and JIANG, JUN, 2020. A Machine Learning Protocol for Predicting Protein Infrared Spectra JOURNAL OF THE AMERICAN CHEMICAL SOCIETY. 142(45), 19071-19077
  • LI, ZHUO and HIRST, JONATHAN D., 2020. Computed optical spectra of SARS-CoV-2 proteins CHEMICAL PHYSICS LETTERS. 758,
  • SPANKIE, TIMOTHY J., HAYWOOD, ALEXE L., DOTTORINI, TANIA, BARROW, PAUL A. and HIRST, JONATHAN D., 2020. Interaction of the maturation protein of the bacteriophage MS2 and the sex pilus of the Escherichia coli F plasmid JOURNAL OF MOLECULAR GRAPHICS & MODELLING. 101,
  • ROGERS, DAVID M., JASIM, SARAH B., DYER, NAOMI T., AUVRAY, FRANCOIS, REFREGIERS, MATTHIEU and HIRST, JONATHAN D., 2019. CHEM. 5(11), 2751-2774
  • AUVRAY, FRANCOIS, DENNETIERE, DAVID, GIULIANI, ALEXANDRE, JAMME, FREDERIC, WIEN, FRANK, NAY, BASTIEN, ZIRAH, SEVERINE, POLACK, FRANCOIS, MENNEGLIER, CLAUDE, LAGARDE, BRUNO, HIRST, JONATHAN D. and REFREGIERS, MATTHIEU, 2019. STRUCTURAL DYNAMICS-US. 6(5),
  • MICHAELIS, M., HILDEBRAND, N., MEISSNER, R. H., WURZLER, N., LI, Z., HIRST, J. D., MICSONAI, A., KARDOS, J., DELLE PIANE, M. and CIACCHI, L. COLOMBI, 2019. JOURNAL OF PHYSICAL CHEMISTRY B. 123(31), 6694-6704
  • HILDEBRAND, NILS, MICHAELIS, MONIKA, WURZLER, NINA, LI, ZHUO, HIRST, JONATHAN D., MICSONAI, ANDRAS, KARDOS, JOZSEF, GIL-LEY, ALEJANDRO, BUSSI, GIOVANNI, KOEPPEN, SUSAN, DELLE PIANE, MASSIMO and CIACCHI, LUCIO COLOMBI, 2018. ACS BIOMATERIALS SCIENCE & ENGINEERING. 4(12), 4036-4050
  • JASIM, SARAH B., LI, ZHUO, GUEST, ELLEN E. and HIRST, JONATHAN D., 2018. JOURNAL OF MOLECULAR BIOLOGY. 430(15), 2196-2202
  • SUESS CJ, HIRST JD and BESLEY NA, 2017. Journal of computational chemistry. 38(17), 1495-1502
  • LI Z and HIRST JD, 2017. Chemical Science. 8, 4318-4333
  • HUSSEINI FS, ROBINSON D, HUNT NT, PARKER AW and HIRST JD, 2017. Journal of computational chemistry. 38(16), 1362-1375
  • MULHOLLAND, S., TURPIN, E.R., BONEV, B.B. and HIRST, J.D., 2016. Scientific Reports. 6, 21185
  • HANSON-HEINE, MAGNUS W. D., HUSSEINI, FOUAD S., HIRST, JONATHAN D. and BESLEY, NICHOLAS A., 2016. JOURNAL OF CHEMICAL THEORY AND COMPUTATION. 12(4), 1905-1918
  • SOL脡-DAURA A, GOOVAERTS V, STROOBANTS K, ABSILLIS G, JIM脡NEZ-LOZANO P, POBLET JM, HIRST JD, PARAC-VOGT TN and CARB脫 JJ, 2016. Chemistry A European Journal. 22(43), 15280-15289
  • LI, ZHUO, ROBINSON, DAVID and HIRST, JONATHAN D., 2015. FARADAY DISCUSSIONS. 177, 329-344
  • AGUADO-ULLATE, SONIA, BAKER, JOHN A., GONZALEZ-GONZALEZ, VANESSA, MUELLER, CHRISTIAN, HIRST, JONATHAN D. and CARBO, JORGE J., 2014. CATALYSIS SCIENCE & TECHNOLOGY. 4(4), 979-987
  • HIRST, JONATHAN D., GLOWACKI, DAVID R. and BAADEN, MARC, 2014. FARADAY DISCUSSIONS. 169, 9-22
  • BAKER, JOHN A. and HIRST, JONATHAN D., 2014. FARADAY DISCUSSIONS. 169, 343-357
  • ELEANOR R TURPIN, HUEY-JEN FANG, NEIL R. THOMAS and JONATHAN D. HIRST, 2013. Biochemistry. 52(27), 4723鈥�4733
  • HILL RE, HUNT NT and HIRST JD, 2013. Advances in protein chemistry and structural biology. 93, 1-36
  • DO H, HIRST JD and WHEATLEY RJ, 2012. The journal of physical chemistry. B. 116(15), 4535-42
  • ELEANOR R TURPIN and JONATHAN D HIRST, 2012. Chemical Physics Letters. 543, 142鈥�147
  • GAIGEOT, MARIE-PIERRE, BESLEY, NICHOLAS A and HIRST, JONATHAN D, 2011. Journal of Physical Chemistry. B. 115(18), 5526-35
  • CHEN, P., EVANS, C.-L., HIRST, J.D. and SEARLE, M.S., 2011. Biochemistry. 50, 125-135
  • OAKLEY, MARK T, DO, HAINAM, HIRST, JONATHAN D and WHEATLEY, RICHARD J, 2011. Journal of Chemical Physics. 134(11), 114518
  • ROBINSON, D., BESLEY, N.A., O'SHEA, P. and HIRST, J.D., 2011. Journal of Computational Chemistry. 32(12), 2613-2618
  • ROBINSON, D., BESLEY, N.A., O'SHEA, P. and HIRST, J.D., 2011. Journal of Physical Chemistry B. 115(14), 4160-4167
  • ABRAR HUSSAIN, PETER E SHAW and JONATHAN D HIRST, 2011. Journal of Cheminformatics. 3(1), 49
  • DO, H., HIRST, J.D. and WHEATLEY, R.J., 2011. Journal of Chemical Physics. 135(17), 174105
  • DO, H, WHEATLEY, RJ and HIRST, JD, 2011. Physical Chemistry Chemical Physics. 13(34), 15708-15713
  • PU, MC, GARRAHAN, JP and HIRST, JD, 2011. Chemical Physics Letters. 515(4-6), 283-289
  • BAKER, JA and HIRST, JD, 2011. Molecular Informatics. 30(6-7), 498-504
  • TURPIN, ELEANOR R, BONEV, BOYAN B and HIRST, JONATHAN D, 2010. Biochemistry. 49, 9594-9603
  • KOUNTOURIS, PETROS and HIRST, JONATHAN D, 2010. BMC bioinformatics. 11, 407
  • DO, HAINAM, WHEATLEY, RICHARD J and HIRST, JONATHAN D, 2010. Journal of Physical Chemistry. B. 114(11), 3879-86
  • JIANG, JUN, ABRAMAVICIUS, DARIUS, BULHELLER, BENJAMIN M, HIRST, JONATHAN D and MUKAMEL, SHAUL, 2010. Journal of Physical Chemistry B. 114(24), 8270-8277
  • HUSSAIN, ABRAR, MELVILLE, JAMES L and HIRST, JONATHAN D, 2010. Journal of Computer-Aided Molecular Design. 24(1), 1-15
  • BROMLEY, ELIZABETH H C, CHANNON, KEVIN J, KING, PATRICK J S, MAHMOUD, ZAHRA N, BANWELL, ELEANOR F, BUTLER, MICHAEL F, CRUMP, MATTHEW P, DAFFORN, TIMOTHY R, HICKS, MATTHEW R, HIRST, JONATHAN D and RODGER,, 2010. Biophysical Journal. 98(8), 1668-76
  • ABRAMAVICIUS, D., JIANG, J., BULHELLER, B.M., HIRST, J.D. and MUKAMEL, S., 2010. Journal of the American Chemical Society. 132(22), 7769-7775
  • JAIN, POOJA and HIRST, JONATHAN D, 2010. BMC bioinformatics. 11, 364
  • ROBINSON, D., BESLEY, N. A., LUNT, E. A. M., O'SHEA, P. and HIRST, J. D., 2009. Journal of Physical Chemistry B. 113(8), 2535-2541
  • SPOWAGE, BENSON M, BRUCE, CRAIG L and HIRST, JONATHAN D, 2009. Journal of Cheminformatics. 1, 22
  • JAIN, P and HIRST, J D, 2009. BMC structural biology. 9, 60
  • BACARDIT, J., STOUT, M., HIRST, J.D., VALENCIA, A., SMITH, R.E. and KRASNOGOR, N., 2009. BMC Bioinformatics. 10, 6
  • BULHELLER, B.M. and HIRST, J.D., 2009. Bioinformatics. 25, 539-540
  • STOUT, M., BACARDIT, J., HIRST, J.D., SMITH, R.E. and KRASNOGOR, N., 2009. Soft Computing. 13, 245-258
  • MELVILLE, J.L., BURKE, E.K. and HIRST, J.D., 2009. Combinatorial Chemistry & High Throughput Screening. 12, 332-343
  • KOUNTOURIS, PETROS and HIRST, JONATHAN D, 2009. BMC Bioinformatics. 10, 437
  • ROBINSON, D., BESLEY, N.A., O'SHEA, P. and HIRST, J.D., 2009. Journal of Physical Chemistry B. 113(43), 14521-14528
  • BULHELLER, B.M., RODGER, A., HICKS, M.R., DAFFORN, T.R., SERPELL, L.C., MARSHALL, K.E., BROMLEY, E.H.C., KING, P.J.S., CHANNON, K.J., WOOLFSON, D.N. and HIRST, JD, 2009. Journal of the American Chemical Society. 131(37), 13305-13314
  • BULHELLER, B.M., PANTO艦 , G.D., SANDERS, J.K.M. and HIRST, J.D., 2009. Physical Chemistry Chemical Physics. 11(29), 6060-6065
  • EVANS, C. L., LONG, J. E., GALLAGHER, T. R., HIRST, J. D. and SEARLE, M. S., 2008. Conformation and dynamics of the three-helix bundle UBA domain of p62 from experiment and simulation PROTEINS -NEW YORK-. VOL 71(NUMBER 1), 227-240
  • STOUT, M., BACARDIT, J., HIRST, J.D. and KRASNOGOR, N., 2008. Bioinformatics. 24(7), 916-923
  • MARK T. OAKLEY, DANIEL BARTHEL, YURI BYKOV, JON M. GARIBALDI, EDMUND K. BURKE, NATALIO KRASNOGOR, JONATHAN D. HIRST, 2008. Current Protein and Peptide Science. 9, 260-274
  • HAMBY, S.E. and HIRST, J.D., 2008. Prediction of glycosylation sites using random forests. BMC bioinformatics. 9(1), 500
  • BULHELLER, B.M., MILES, A.J., WALLACE, B.A. and HIRST, J.D., 2008. Journal of Physical Chemistry B. 112(6), 1866-1874
  • VINCENT, E, SAXTON, J, BAKER-GLENN, C, MOAL, I, HIRST, J D, PATTENDEN, G and SHAW, P E, 2007. Cellular and Molecular Life Sciences. 64(4), 487-97
  • DRYDEN, I.L., HIRST, J.D. and MELVILLE, J.L., 2007. Biometrics. 63(1), 237-251
  • DANIEL BARTHEL, JONATHAN D. HIRST, JACEK BLAZEWICZ, EDMUND K. BURKE, NATALIO KRASNOGOR, 2007. BMC Bioinformatics. 8, 416
  • MELVILLE, JAMES L, RILEY, JENNA F and HIRST, JONATHAN D, 2007. Journal of chemical information and modeling. 47(1), 25-33
  • BRUCE, C.L., MELVILLE, J.L., PICKETT, S.D. and HIRST, J.D., 2007. Journal of Chemical Information & Modeling. 47(1), 219-227
  • MELVILLE, JAMES L and HIRST, JONATHAN D, 2007. Journal of chemical information and modeling. 47(2), 626-34
  • MELVILLE, JAMES L, MOAL, IAIN H, BAKER-GLENN, CHARLES, SHAW, PETER E, PATTENDEN, GERALD and HIRST, JONATHAN D, 2007. Biophysical Journal. 92(11), 3862-7
  • BULHELLER, BENJAMIN M, RODGER, ALISON and HIRST, JONATHAN D, 2007. Physical Chemistry Chemical Physics. 9(17), 2020-35
  • OAKLEY, M.T., GUICHARD, G. and HIRST, J.D., 2007. Journal of Physical Chemistry B. 111(12), 3274-3279
  • OAKLEY, M.T. and HIRST, J.D., 2006. Journal of the American Chemical Society. 128(38), 12414-12415
  • STOUT,M., BACARDIT,J., HIRST,J.D., KRASNOGOR,N. and BLAZEWICZ,J., 2006. . In: Applications of Evolutionary Computing.EvoWorkshops 2006: EvoBIO, EvoCOMNET, EvoHOT EvoIASP, EvoINTERACTION, EvoMUSART, and EvoSTOC Budapest, Hungary, April 10-12, 2006 Proceedings Springer; Berlin. 208-220
  • BACARDIT, J., STOUT, M., KRASNOGOR, N., HIRST, J. D. and BLAZEWICZ, J., 2006. Coordination Number Prediction Using Learning Classifier Systems: Performance and interpretability GECCO -CONFERENCE-. CONF 8(VOL 1), 247-254
  • STOUT, M., BACARDIT, J., BLAZEWICZ, J., HIRST, J.D. and KRASNOGOR, N., 2006. Prediction of Residue Exposure and Contact Number for Simplified HP Lattice Model Proteins using Learning Classifier Systems In: 7th International FLINS Conference. 601-608
  • OAKLEY, M. T., BULHELLER, B. M. and HIRST, J. D., 2006. Chirality. VOL 18(NUMBER 5), 340-347
  • LA COUR JANSEN, T., DIJKSTRA, A. G., WATSON, T. M., HIRST, J. D. and KNOESTER, J., 2006. Journal of Chemical Physics. VOL 125(NUMB 4), 044312
  • ROGERS, D. M., HIRST, J. D., LEE, E. P. and WRIGHT, T. G., 2006. Chemical Physics Letters. VOL 427(NUMBER 4-6), 410-413
  • MELVILLE, J.L., LOVELOCK, K.R.J., WILSON, C., ALLBUTT, B., BURKE, E.K., LYGO, B. and HIRST, J.D., 2005. Journal of Chemical Information and Modeling. 45(4), 971-981
  • OAKLEY, M.T., GARIBALDI, J.M. and HIRST, J.D., 2005. Journal of Computational Chemistry. 26(15), 1638-1646
  • WOOD, M.J. and HIRST, J.D., 2005. Proteins. 59(3), 476-481
  • WATSON, T. M. and HIRST, J. D., 2005. Molecular Physics. VOL 103(NUMB 11/12), 1531-1546
  • BLACKBURNE, B. P. and HIRST, J. D., 2005. Journal of Chemical Physics. VOL 123(NUMB 15), 154907
  • MCNEANY, T.J. and HIRST, J.D., 2005. Journal of Chemical Information and Computer Sciences. 45, 768-776
  • MELVILLE, J.L., ANDREWS, B.I., LYGO, B. and HIRST, J.D., 2004. Chemical Communications. 12, 1410-1411
  • LYGO, B., ANDREWS, B. I., HIRST, J. D., MELVILLE, J. L., PETERSON, J. A. and SLACK, D., 2004. Rapid screening of cinchona alkaloid derived phase-transfer catalysts. Application in the optimization of a glycine imine alkylation Chimica Oggi. VOL 22(PART 9), 8-11
  • ROGERS, D.M. and HIRST, J.D., 2004. Biochemistry. 43(34), 11092-11102
  • WATSON, T.M. and HIRST, J.D., 2004. Physical Chemistry Chemical Physics. 6(5), 998-1005
  • BESLEY, N.A., OAKLEY, M.T., COWAN, A.J. and HIRST, J.D., 2004. Journal of the American Chemical Society. 126(41), 13502-13511
  • MELVILLE, J. L. and HIRST, J. D., 2004. Journal of Chemical Information and Computer Sciences. VOL 44(PART 4), 1294-1300
  • GILBERT, A. T. and HIRST, J. D., 2004. Charge-transfer transitions in protein circular dichroism spectra Journal of Molecular Structure. VOL 675(NUMBER 1-3), 53-60
  • ROGERS, D. M. and HIRST, J. D., 2004. Chirality. VOL 16(PART 4), 234-243
  • WOOD, M.J. and HIRST, J.D., 2004. Bioinformatics. 20, 419-420
  • WATSON, T. M. and HIRST, J. D., 2004. Physical Chemistry Chemical Physics. 6(10), 2580-2587
  • ROGERS, D. M. and HIRST, J. D., 2003. Journal of Physical Chemistry A. VOL 107(PART 50), 11191-11200
  • HIRST, J. D., BHATTACHARJEE, S. and ONUFRIEV, A. V., 2003. Faraday Discussions. ISSU 122, 253-268
  • BHATTACHARJEE, S., TOTH, G., LOVAS, S. and HIRST, J. D., 2003. JOURNAL OF PHYSICAL CHEMISTRY B. 107(33), 8682-8688
  • HIRST, J. D., COLELLA, K. and GILBERT, A. T. B., 2003. JOURNAL OF PHYSICAL CHEMISTRY B. VOL 107(PART 42), 11813-11819
  • COX, K., WATSON, T., SOULTANAS, P. and HIRST, J. D., 2003. Proteins. VOL 52(PART 2), 254-262
  • BLACKBURNE, B. P. and HIRST, J. D., 2003. Journal of Chemical Physics. VOL 119(PART 6), 3453-3460
  • WATSON, T. M. and HIRST, J. D., 2003. Journal of Physical Chemistry A. VOL 107(PART 35), 6843-6849
  • WATSON, T. M. and HIRST, J. D., 2002. Journal of Physical Chemistry A. VOL 106(PART 34), 7858-7867
  • ANDREW, C. D., BHATTACHARJEE, S., KOKKONI, N., HIRST, J. D., JONES, G. R. and DOIG, A. J., 2002. Journal of the American Chemical Society. VOL 124(PART 43), 12706-12714
  • RODGER, A., RAJENDRA, J., MARRINGTON, R., ARDHAMMAR, M., NORDEN, B., HIRST, J. D., GILBERT, A. T. B., DAFFORN, T. R., HALSALL, D. J. and WOOLHEAD, C. A., 2002. Physical Chemistry Chemical Physics. VOL 4(NUMB 16), 4051-4057
  • HIRST, J. D., MCNEANY, T. J., HOWE, T. and WHITEHEAD, L., 2002. Bioorganic and Medicinal Chemistry. VOL 10(NUMBER 4), 1037-1041
  • DANG, Z. and HIRST, J. D., 2001. Short Hydrogen Bonds, Circular Dichroism, and Over-Estimates of Peptide Helicity Angewandte Chemie International Edition. VOL 40(PART 19), 3619-3621
  • HIRST, J., 2001. Evolutionary Landscape of Functional Model Proteins Abstracts of Papers of the American Chemical Society. 221, 102-COMP
  • BLACKBURNE, B. P. and HIRST, J. D., 2001. Journal of Chemical Physics. VOL 115(PART 4), 1935-1942
  • HIRST, J.D., 2001. Computer Modeling of Protein Structure. In: Modern Protein Chemistry Practical Aspects 123-143
  • HIRST, J., 2001. Calculating Electronic Structure and Optical Properties of Proteins Abstracts of Papers of the American Chemical Society. 221, 320-PHYS
  • TOTH, G., KOVER, K.E., HIRST, J.D., MURPHY, R.F. and LOVAS, S., 2001. Alpha-helix Stabilising Aromatic-Backbone Interactions. In: Peptides, The Wave of the Future: Proceedings of the Second International and Seventeenth American Peptide Symposium 303-305
  • HIRST, J., 2001. Application of Non-parametric Regression to QSAR Abstracts of Papers of the American Chemical Society. 221, 243-COMP
  • BESLEY, N. A., BRIENNE, M.-J. and HIRST, J. D., 2000. Journal of Physical Chemistry B. VOL 104(PART 51), 12371-12377
  • BESLEY, N. A. and HIRST, J. D., 2000. Hydrogen bonding in protein circular dichroism calculations Journal of Molecular Structure. VOL 506(NUMBER 1-3), 161-167
  • CONSTANS, P. and HIRST, J., 2000. Journal of Chemical Information and Computer Sciences. 40, 452-459
  • HIRST, J. D. and BESLEY, N. A., 1999. Journal of Chemical Physics. VOL 111(NUMBER 6), 2846-2847
  • BESLEY, N. A. and HIRST, J. D., 1999. Journal of the American Chemical Society. VOL 121(NUMBER 37), 8559-8566
  • HIRST, J.D. and BESLEY, N.A., 1999. Journal of the American Chemical Society. 121, 9636-9644
  • BESLEY, N. A. and HIRST, J. D., 1998. Ab Initio 糖心原创 of the Effect of Solvation on the Electronic Spectra of Formamide and N-Methylacetamide JOURNAL OF PHYSICAL CHEMISTRY A. VOL 102(NUMBER 52), 10791-10797
  • HIRST, J. D. and PERSSON, B. J., 1998. Ab Initio Calculations of the Vibrational and Electronic Spectra of Diketopiperazine JOURNAL OF PHYSICAL CHEMISTRY A. VOL 102(NUMBER 38), 7519-7524
  • HIRST, J. D., 1998. Journal of Chemical Physics. VOL 109(NUMBER 2), 782-788
  • VIETH, M., HIRST, J. D., KOLINSKI, A. and BROOKS, C. L., 1998. Journal of Computational Chemistry. VOL 19(NUMBER 14), 1612-1622
  • VIETH, M., HIRST, J. D. and BROOKS, C. L., 1998. Journal of Computer-Aided Molecular Design. 12(6), 563-572
  • HIRST, J.D., 1998. Predicting Ligand Binding Energies Current Opinion in Drug Discovery & Development. 1, 28-33
  • VIETH, M., HIRST, J. D., DOMINY, B. N., DAIGLER, H. and BROOKS, C. L., 1998. Journal of Computational Chemistry. VOL 19(NUMBER 14), 1623-1631
  • HIRST, J. D., HIRST, D. M. and BROOKS, C. L., 1997. Journal of Physical Chemistry A. VOL 101(NUMBER 26), 4821-4827
  • HIRST, J. D., HIRST, D. M. and BROOKS, C. L., 1996. Journal of Physical Chemistry. VOL 100(NUMBER 32), 13487-13491
  • HIRST, J. D., 1996. Journal of Medicinal Chemistry. VOL 39(NUMBER 18), 3526-3532
  • HIRST, J. D., VIETH, M., SKOLNICK, J. and BROOKS, C. L., 1996. Protein Engineering. VOL 9(NUMBER 8), 657-662
  • KING, R.D., HIRST, J.D. and STERNBERG, M.J., 1995. Applied Artificial Intelligence. 9(2), 213-233
  • HIRST, J. D. and BROOKS, C. L., 1995. Biochemistry. VOL 34(NUMBER 23), 7614
  • HIRST, J. D., KING, R. D. and STERNBERG, M. J. E., 1994. Journal of Computer-Aided Molecular Design. VOL 8(NUMBER 4), 405
  • HIRST, J. D. and BROOKS, C. L., 1994. Journal of Molecular Biology. VOL 243(NUMBER 2), 173
  • HIRST, J. D., KING, R. D. and STERNBERG, M. J. E., 1994. Journal of Computer-Aided Molecular Design. VOL 8(NUMBER 4), 421
  • KING, R.D., HIRST, J.D. and STERNBERG, M.J., 1993. New Approaches to QSAR: Neural Networks and Machine Learning 1, 279-290
  • HIRST, J.D. and STERNBERG, M.J., 1992. Biochemistry. 31, 7211-7218
  • HIRST, J.D. and STERNBERG, M.J., 1991. Prediction of ATP-Binding Motifs: A Comparison of a Perceptron-Type Neural Network and a Consensus Sequence Method Protein Engineering. 4, 615-623
  • SMITH, R.E, LIANG, M, BACARDIT, J, STOUT, M and KRASNOGOR, N. & HIRST, J.D., Evolutionary Intelligence. 3, 31-50
  • TURPIN, ELEANOR R. and HIRST, JONATHAN D., CHEMICAL PHYSICS LETTERS. 543, 142-147
  • TURPIN, ELEANOR R., FANG, HUEY-JEN, THOMAS, NEIL R. and HIRST, JONATHAN D., BIOCHEMISTRY. 52(27), 4723-4733

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