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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 University of Nottingham. 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, 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. Unfolding Dynamics of a Photoswitchable Helical Peptide 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. Mobius and Huckel Cyclacenes with Dewar and Ladenburg Defects JOURNAL OF PHYSICAL CHEMISTRY A. 124(26), 5408-5414

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.

School of Chemistry

University Park Nottingham, NG7 2RD

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