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Chemistry

D-Index
46
Citations
7428
World Ranking
16073
National Ranking
890

Overview

Jonathan D. Hirst is affiliated with the University of Nottingham in the United Kingdom. Their research spans multiple domains within the fields of Biochemistry, Genetics and Molecular Biology, and Chemistry.

The scientist has contributed to 38 publications in Biochemistry, Genetics and Molecular Biology, and 33 publications in Chemistry. Their work covers several subfields, including Molecular Biology, Materials Chemistry, Organic Chemistry, Atomic and Molecular Physics and Optics, as well as Computational Theory and Mathematics.

Jonathan D. Hirst frequently publishes in the following venues:

  • Journal of Chemical Information and Modeling
  • Chemistry - A European Journal
  • Journal of Molecular Graphics and Modelling
  • The Journal of Physical Chemistry A
  • Molecular Physics

Coauthors appearing often in Jonathan D. Hirst's collaborations include:

  • Hainam Do
  • David M. Rogers
  • Ellen E. Guest
  • Bencan Tang
  • Magnus W. D. Hanson-Heine

Their research focuses on several main topics:

  • Computational Drug Discovery Methods
  • Spectroscopy and Quantum Chemical Studies
  • Chemistry and Chemical Engineering
  • Various Chemistry Research Topics
  • Protein Structure and Dynamics
  • Machine Learning in Materials Science
  • Cell Adhesion Molecules Research

Recent papers by Jonathan D. Hirst include the following titles:

  • "Vibrational Spectroscopic Map, Vibrational Spectroscopy, and Intermolecular Interaction" (2020, Chemical Reviews)
  • "A Machine Learning Protocol for Predicting Protein Infrared Spectra" (2020, Journal of the American Chemical Society)
  • "Kernel Methods for Predicting Yields of Chemical Reactions" (2021, Journal of Chemical Information and Modeling)
  • "Synergistic engineering of heteronuclear Ni-Ag dual-atom catalysts for high-efficiency CO2 electroreduction with nearly 100% CO selectivity" (2023, Chemical Engineering Journal)
  • "Electrocatalytic CO2 reduction to C2H4: From lab to fab" (2023, Journal of Energy Chemistry)

Best Publications

  • Vibrational Spectroscopic Map, Vibrational Spectroscopy, and Intermolecular Interaction.

    Carlos R. Baiz;Bartosz Błasiak;Jens Bredenbeck;Minhaeng Cho

  • Prediction of glycosylation sites using random forests

    Stephen E Hamby;Jonathan D Hirst

  • Modeling the amide I bands of small peptides.

    Thomas la Cour Jansen;Arend G. Dijkstra;Tim M. Watson;Jonathan D. Hirst

  • Circular and linear dichroism of proteins

    Benjamin M. Bulheller;Alison Rodger;Jonathan D. Hirst

  • Machine learning in virtual screening.

    James L Melville;Edmund K Burke;Jonathan D Hirst

  • Assessing energy functions for flexible docking

    Michal Vieth;Jonathan D. Hirst;Andrzej Kolinski;Charles L. Brooks

  • Electronic Circular Dichroism Spectroscopy of Proteins

    David M. Rogers;Sarah B. Jasim;Sarah B. Jasim;Naomi T. Dyer;François Auvray

  • Theoretical Studies toward Quantitative Protein Circular Dichroism Calculations

    Nicholas A. Besley;Jonathan D. Hirst

  • Contemporary QSAR Classifiers Compared

    Craig L. Bruce;James L. Melville;Stephen D. Pickett;Jonathan D. Hirst

  • Prediction of structural and functional features of protein and nucleic acid sequences by artificial neural networks.

    Jonathan D. Hirst;Michael J. E. Sternberg

  • Assessing search strategies for flexible docking

    Michal Vieth;Jonathan D. Hirst;Brian N. Dominy;Heidi Daigler

  • DichroCalc—circular and linear dichroism online

    Benjamin M. Bulheller;Jonathan D. Hirst

  • Do active site conformations of small ligands correspond to low free-energy solution structures?

    Michal Vieth;Jonathan D. Hirst;Charles L. Brooks

  • Stabilizing Interactions between Aromatic and Basic Side Chains in α-Helical Peptides and Proteins. Tyrosine Effects on Helix Circular Dichroism

    Charles D. Andrew;Samita Bhattacharjee;Nicoleta Kokkoni;Jonathan D. Hirst

  • Helicity, circular dichroism and molecular dynamics of proteins

    Jonathan D. Hirst;Charles L. Brooks

  • Supervised machine learning algorithms for protein structure classification

    Pooja Jain;Jonathan M. Garibaldi;Jonathan D. Hirst

  • Protein secondary structure prediction with dihedral angles

    Matthew J. Wood;Jonathan D. Hirst

  • Ab Initio Study of the Electronic Spectrum of Formamide with Explicit Solvent

    Nicholas A. Besley and;Jonathan D. Hirst

  • Density Functional Theory Vibrational Frequencies of Amides and Amide Dimers

    Tim M. Watson;Jonathan D. Hirst

  • Quantitative structure-activity relationships by neural networks and inductive logic programming. II. The inhibition of dihydrofolate reductase by triazines

    Jonathan D. Hirst;Ross D. King;Michael J. E. Sternberg

  • Molecular dynamics simulations of isolated helices of myoglobin

    Jonathan D. Hirst;Charles L. Brooks

  • Flow oriented linear dichroism to probe protein orientation in membrane environments

    Alison Rodger;Jascindra Rajendra;Rachel Marrington;Malin Ardhammar

  • Multireference Configuration Interaction Calculations of Electronic States of N-Methylformamide, Acetamide, and N-Methylacetamide

    Jonathan D. Hirst;David M. Hirst;Charles L. Brooks

  • First-Principles Calculations of Protein Circular Dichroism in the Near Ultraviolet†

    David M Rogers;Jonathan D Hirst

Frequent Co-Authors

Nicholas A. Besley
Nicholas A. Besley University of Nottingham
Natalio Krasnogor
Natalio Krasnogor Newcastle University
Charles L. Brooks
Charles L. Brooks University of Michigan–Ann Arbor
Jaume Bacardit
Jaume Bacardit Newcastle University
Michael J.E. Sternberg
Michael J.E. Sternberg Imperial College London
Edmund K. Burke
Edmund K. Burke Bangor University
Shaul Mukamel
Shaul Mukamel University of California, Irvine
Jun Jiang
Jun Jiang University of Science and Technology of China
Ross D. King
Ross D. King University of Manchester
Jacek Blazewicz
Jacek Blazewicz Poznań University of Technology

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