Jonathan D Hirst (J D Hirst)

ResearcherID Scopus Author ID ORCID

Publication Activity (10 Years)

Years Active: 2017-2024
Publications (10 Years): 49

Top Topics

Molecular Dynamics Simulations

Human Serum Albumin

Machine Learning

Magnetic Nanoparticles

Top Venues

Journal of chemical information and modeling

The journal of physical chemistry. B

Chemistry (Weinheim an der Bergstrasse, Germany)

The journal of physical chemistry. A

This page only lists publications with an associated author ORCID identifier.

Publications

David M Rogers, Hainam Do, Jonathan D Hirst
An Improved Diabatization Scheme for Computing the Electronic Circular Dichroism of Proteins. The journal of physical chemistry. B 128 (30) (2024)
Di Wang, Gerald Pattenden, Kam Loon Fow, Michael J Stocks, Jonathan D Hirst, Bencan Tang
Theoretical Study on the Biosynthesis of the Mandapamates: Mechanistic Insights Using Density Functional Theory. The Journal of organic chemistry (2024)
David M Rogers, Hainam Do, Jonathan D Hirst
An Improved Diabatization Scheme for Computing the Electronic Circular Dichroism of Proteins. The journal of physical chemistry. B 128 (30) (2024)
David M Rogers, Hainam Do, Jonathan D Hirst
An Improved Diabatization Scheme for Computing the Electronic Circular Dichroism of Proteins. The journal of physical chemistry. B 128 (30) (2024)
Lihui Duo, Yi Chen, Qiupei Liu, Zhangyi Ma, Amin Farjudian, Wan Yong Ho, Sze Shin Low, Jianfeng Ren, Jonathan D Hirst, Hua Xie, Bencan Tang
Discovery of novel SOS1 inhibitors using machine learning. RSC medicinal chemistry 15 (4) (2024)
Lihui Duo, Yi Chen, Qiupei Liu, Zhangyi Ma, Amin Farjudian, Wan Yong Ho, Sze Shin Low, Jianfeng Ren, Jonathan D Hirst, Hua Xie, Bencan Tang
Discovery of novel SOS1 inhibitors using machine learning. RSC medicinal chemistry 15 (4) (2024)
Isabel Cooley, Samuel Boobier, Jonathan D Hirst, Elena Besley
Machine learning insights into predicting biogas separation in metal-organic frameworks. Communications chemistry 7 (1) (2024)
Shayantan Chaudhuri, David M Rogers, Christopher J Hayes, Katherine Inzani, Jonathan D Hirst
Quantum Chemical Characterization of Rotamerism in Thio-Michael Additions for Targeted Covalent Inhibitors. Journal of chemical information and modeling (2024)
David M Rogers, Hainam Do, Jonathan D Hirst
An Improved Diabatization Scheme for Computing the Electronic Circular Dichroism of Proteins. The journal of physical chemistry. B (2024)
Ali Douaki, Annina Stuber, Julian Hengsteler, Dmitry Momotenko, David M Rogers, Walter Rocchia, Jonathan D Hirst, Nako Nakatsuka, Denis Garoli
Theoretical analysis of divalent cation effects on aptamer recognition of neurotransmitter targets. Chemical communications (Cambridge, England) (2023)
Joseph Redshaw, Darren S J Ting, Alex Brown, Jonathan D Hirst, Thomas Gärtner
Krein support vector machine classification of antimicrobial peptides. Digital discovery 2 (2) (2023)
Samuel Boobier, Joseph C Davies, Ivan N Derbenev, Christopher M Handley, Jonathan D Hirst
AI4Green: An Open-Source ELN for Green and Sustainable Chemistry. Journal of chemical information and modeling 63 (10) (2023)
Toby E King, James R Humphrey, Charles A Laughton, Neil R Thomas, Jonathan D Hirst
Optimizing Excipient Properties to Prevent Aggregation in Biopharmaceutical Formulations. Journal of chemical information and modeling 64 (1) (2023)
Samuel Boobier, Joseph C Davies, Ivan N Derbenev, Christopher M Handley, Jonathan D Hirst
AI4Green: An Open-Source ELN for Green and Sustainable Chemistry. Journal of chemical information and modeling (2023)
Rhys C Griffiths, Frances R Smith, Diyuan Li, Jasmine Wyatt, David M Rogers, Jed E Long, Lola M L Cusin, Patrick J Tighe, Robert Layfield, Jonathan D Hirst, Manuel M Müller, Nicholas J Mitchell
Cysteine-Selective Modification of Peptides and Proteins via Desulfurative C-C Bond Formation. Chemistry (Weinheim an der Bergstrasse, Germany) 29 (16) (2023)
Toby E King, James R Humphrey, Charles A Laughton, Neil R Thomas, Jonathan D Hirst
Optimizing Excipient Properties to Prevent Aggregation in Biopharmaceutical Formulations. Journal of chemical information and modeling 64 (1) (2023)
Samuel Boobier, Joseph C Davies, Ivan N Derbenev, Christopher M Handley, Jonathan D Hirst
AI4Green: An Open-Source ELN for Green and Sustainable Chemistry. Journal of chemical information and modeling 63 (10) (2023)
Toby E King, James R Humphrey, Charles A Laughton, Neil R Thomas, Jonathan D Hirst
Optimizing Excipient Properties to Prevent Aggregation in Biopharmaceutical Formulations. Journal of chemical information and modeling (2023)
Toby E King, James R Humphrey, Charles A Laughton, Neil R Thomas, Jonathan D Hirst
Optimizing Excipient Properties to Prevent Aggregation in Biopharmaceutical Formulations. Journal of chemical information and modeling 64 (1) (2023)
Toby E King, James R Humphrey, Charles A Laughton, Neil R Thomas, Jonathan D Hirst
Optimizing Excipient Properties to Prevent Aggregation in Biopharmaceutical Formulations. Journal of chemical information and modeling 64 (1) (2023)
Toby E King, James R Humphrey, Charles A Laughton, Neil R Thomas, Jonathan D Hirst
Optimizing Excipient Properties to Prevent Aggregation in Biopharmaceutical Formulations. Journal of chemical information and modeling 64 (1) (2023)
Rhys C Griffiths, Frances R Smith, Diyuan Li, Jasmine Wyatt, David M Rogers, Jed E Long, Lola M L Cusin, Patrick J Tighe, Robert Layfield, Jonathan D Hirst, Manuel M Müller, Nicholas J Mitchell
Cysteine-Selective Modification of Peptides and Proteins via Desulfurative C-C Bond Formation. Chemistry (Weinheim an der Bergstrasse, Germany) 29 (16) (2023)
Rhys C Griffiths, Frances R Smith, Diyuan Li, Jasmine Wyatt, David M Rogers, Jed E Long, Lola M L Cusin, Patrick J Tighe, Robert Layfield, Jonathan D Hirst, Manuel M Müller, Nicholas J Mitchell
Cysteine-Selective Modification of Peptides and Proteins via Desulfurative C-C Bond Formation. Chemistry (Weinheim an der Bergstrasse, Germany) 29 (16) (2023)
Rhys C Griffiths, Frances R Smith, Diyuan Li, Jasmine Wyatt, David M Rogers, Jed E Long, Lola M L Cusin, Patrick J Tighe, Robert Layfield, Jonathan D Hirst, Manuel M Müller, Nicholas J Mitchell
Cysteine-Selective Modification of Peptides and Proteins via Desulfurative C-C Bond Formation. Chemistry (Weinheim an der Bergstrasse, Germany) (2022)
Ellen E Guest, Luis F Cervantes, Stephen D Pickett, Charles L Brooks Iii, Jonathan D Hirst
Alchemical Free Energy Methods Applied to Complexes of the First Bromodomain of BRD4. Journal of chemical information and modeling 62 (6) (2022)
Joachim C Lentz, Robert Cavanagh, Cara Moloney, Bruno Falcone Pin, Kristoffer Kortsen, Harriet R Fowler, Philippa L Jacob, Eduards Krumins, Charlotte Clark, Fabricio Machado, Nicholas Breitkreuz, Ben Cale, Amy R Goddard, Jonathan D Hirst, Vincenzo Taresco, Steven M Howdle
N -Hydroxyethyl acrylamide as a functional eROP initiator for the preparation of nanoparticles under "greener" reaction conditions. Polymer chemistry 13 (42) (2022)
Ellen E Guest, Stephen D Pickett, Jonathan D Hirst
Structural variation of protein-ligand complexes of the first bromodomain of BRD4. Organic & biomolecular chemistry 19 (25) (2022)
Rhys C Griffiths, Frances R Smith, Diyuan Li, Jasmine Wyatt, David M Rogers, Jed E Long, Lola M L Cusin, Patrick J Tighe, Robert Layfield, Jonathan D Hirst, Manuel M Müller, Nicholas J Mitchell
Cysteine-Selective Modification of Peptides and Proteins via Desulfurative C-C Bond Formation. Chemistry (Weinheim an der Bergstrasse, Germany) (2022)
Samuel J H Gaughan, Jonathan D Hirst, Anna K Croft, Christof Martin Jäger
Effect of Oriented Electric Fields on Biologically Relevant Iron-Sulfur Clusters: Tuning Redox Reactivity for Catalysis. Journal of chemical information and modeling 62 (3) (2022)
Alexe L Haywood, Joseph Redshaw, Magnus W D Hanson-Heine, Adam Taylor, Alex Brown, Andrew M Mason, Thomas Gärtner, Jonathan D Hirst
Kernel Methods for Predicting Yields of Chemical Reactions. Journal of chemical information and modeling (2021)
David Robinson, Saleh S Alarfaji, Jonathan D Hirst
Benzene, Toluene, and Monosubstituted Derivatives: Diabatic Nature of the Oscillator Strengths of S1 ← S0 Transitions. The journal of physical chemistry. A (2021)
Francesco Segatta, David M Rogers, Naomi T Dyer, Ellen E Guest, Zhuo Li, Hainam Do, Artur Nenov, Marco Garavelli, Jonathan D Hirst
Near-Ultraviolet Circular Dichroism and Two-Dimensional Spectroscopy of Polypeptides. Molecules (Basel, Switzerland) 26 (2) (2021)
Jonathan D Hirst
Memorial Viewpoint for Nicholas A. Besley. The journal of physical chemistry. A 125 (38) (2021)
Jiajun Zhou, Shiying Wu, Boon Giin Lee, Tianwei Chen, Ziqi He, Yukun Lei, Bencan Tang, Jonathan D Hirst
Machine-Learning-Enabled Virtual Screening for Inhibitors of Lysine-Specific Histone Demethylase 1. Molecules (Basel, Switzerland) 26 (24) (2021)
Carlos R Baiz, Bartosz Błasiak, Jens Bredenbeck, Minhaeng Cho, Jun-Ho Choi, Steven A Corcelli, Arend G Dijkstra, Chi-Jui Feng, Sean Garrett-Roe, Nien-Hui Ge, Magnus W D Hanson-Heine, Jonathan D Hirst, Thomas la Cour Jansen, Kijeong Kwac, Kevin J Kubarych, Casey H Londergan, Hiroaki Maekawa, Mike Reppert, Shinji Saito, Santanu Roy, James L Skinner, Gerhard Stock, John E Straub, Megan C Thielges, Keisuke Tominaga, Andrei Tokmakoff, Hajime Torii, Lu Wang, Lauren J Webb, Martin T Zanni
Correction to Vibrational Spectroscopic Map, Vibrational Spectroscopy, and Intermolecular Interaction. Chemical reviews 121 (21) (2021)
Magnus W D Hanson-Heine, David M Rogers, Simon Woodward, Jonathan D Hirst
Dewar Benzenoids Discovered In Carbon Nanobelts. The journal of physical chemistry letters 11 (10) (2020)
Magnus W D Hanson-Heine, Jonathan D Hirst
Möbius and Hückel Cyclacenes with Dewar and Ladenburg Defects. The journal of physical chemistry. A 124 (26) (2020)
Francois Auvray, Jonathan D Hirst
Unfolding Dynamics of a Photoswitchable Helical Peptide. The journal of physical chemistry. B 124 (26) (2020)
Ling Jiang, David M Rogers, Jonathan D Hirst, Hainam Do
Force Fields for Macromolecular Assemblies Containing Diketopyrrolopyrrole and Thiophene. Journal of chemical theory and computation 16 (8) (2020)
Ana A C Pacheco, Arnaldo F da Silva Filho, Kristoffer Kortsen, Magnus W D Hanson-Heine, Vincenzo Taresco, Jonathan D Hirst, Muriel Lansalot, Franck D'Agosto, Steven M Howdle
Influence of structure and solubility of chain transfer agents on the RAFT control of dispersion polymerisation in scCO2. Chemical science 12 (3) (2020)
Sheng Ye, Kai Zhong, Jinxiao Zhang, Wei Hu, Jonathan D Hirst, Guo-Zhen Zhang, Shaul Mukamel, Jun Jiang
A Machine Learning Protocol for Predicting Protein Infrared Spectra. Journal of the American Chemical Society 142 (45) (2020)
Ellen E Guest, Steven A Oatley, Simon J F Macdonald, Jonathan D Hirst
Molecular Simulation of αvβ6 Integrin Inhibitors. Journal of chemical information and modeling 60 (11) (2020)
Carlos R Baiz, Bartosz Błasiak, Jens Bredenbeck, Minhaeng Cho, Jun-Ho Choi, Steven A Corcelli, Arend G Dijkstra, Chi-Jui Feng, Sean Garrett-Roe, Nien-Hui Ge, Magnus W D Hanson-Heine, Jonathan D Hirst, Thomas la Cour Jansen, Kijeong Kwac, Kevin J Kubarych, Casey H Londergan, Hiroaki Maekawa, Mike Reppert, Shinji Saito, Santanu Roy, James L Skinner, Gerhard Stock, John E Straub, Megan C Thielges, Keisuke Tominaga, Andrei Tokmakoff, Hajime Torii, Lu Wang, Lauren J Webb, Martin T Zanni
Vibrational Spectroscopic Map, Vibrational Spectroscopy, and Intermolecular Interaction. Chemical reviews 120 (15) (2020)
François Auvray, David Dennetiere, Alexandre Giuliani, Frédéric Jamme, Frank Wien, Bastien Nay, Séverine Zirah, François Polack, Claude Menneglier, Bruno Lagarde, Jonathan D Hirst, Matthieu Réfrégiers
Time resolved transient circular dichroism spectroscopy using synchrotron natural polarization. Structural dynamics (Melville, N.Y.) 6 (5) (2019)
Monika Michaelis, N Hildebrand, Robert H Meißner, N Wurzler, Z Li, Jonathan D Hirst, A Micsonai, J Kardos, Massimo Delle Piane, Lucio Colombi Ciacchi
Impact of the Conformational Variability of Oligopeptides on the Computational Prediction of Their CD Spectra. The journal of physical chemistry. B 123 (31) (2019)
Nils Hildebrand, Monika Michaelis, Nina Wurzler, Zhuo Li, Jonathan D Hirst, András Micsonai, József Kardos, Alejandro Gil-Ley, Giovanni Bussi, Susan Köppen, Massimo Delle Piane, Lucio Colombi Ciacchi
Atomistic Details of Chymotrypsin Conformational Changes upon Adsorption on Silica. ACS biomaterials science & engineering 4 (12) (2018)
Zhuo Li, Jonathan D Hirst
Quantitative first principles calculations of protein circular dichroism in the near-ultraviolet. Chemical science 8 (6) (2017)
Christian J Suess, Jonathan D Hirst, Nicholas A Besley
Quantum chemical calculations of tryptophan → heme electron and excitation energy transfer rates in myoglobin. Journal of computational chemistry 38 (17) (2017)
Daniel J Shaw, Rachel E Hill, Niall Simpson, Fouad S Husseini, Kirsty Robb, Gregory M Greetham, Michael Towrie, Anthony W Parker, David Robinson, Jonathan D Hirst, Paul A Hoskisson, Neil T Hunt
Examining the role of protein structural dynamics in drug resistance in Mycobacterium tuberculosis. Chemical science 8 (12) (2017)