Jonathan W Essex (Jonathan Essex)

Publication Activity (10 Years)

Years Active: 2017-2024
Publications (10 Years): 53

Top Topics

High Efficiency

Natural Killer Cells

Molecular Dynamics

Protein Protein

Top Venues

Journal of chemical theory and computation

Journal of chemical information and modeling

Journal of the American Chemical Society

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

Publications

Andrew T Ball, Soran Mohammed, Cyrielle Doigneaux, Reece M Gardner, James W Easton, Steven Turner, Jonathan W Essex, Garry Pairaudeau, Ali Tavassoli
Identification and Development of Cyclic Peptide Inhibitors of Hypoxia Inducible Factors 1 and 2 That Disrupt Hypoxia-Response Signaling in Cancer Cells. Journal of the American Chemical Society 146 (13) (2024)
William G Poole, Florent Peron, Stephen J Fox, Neil J Wells, Chris-Kriton Skylaris, Jonathan W Essex, Ilya Kuprov, Bruno Linclau
Conformational Analysis of 1,3-Difluorinated Alkanes. The Journal of organic chemistry 89 (12) (2024)
Matthew D Blunt, Hayden Fisher, Ralf Bernd Schittenhelm, Berenice Mbiribindi, Rebecca Fulton, Sajida Khan, Laura Espana-Serrano, Lara V Graham, Leidy Bastidas-Legarda, Daniel Burns, Sophie M S Khakoo, Salah Mansour, Jonathan W Essex, Rochelle Ayala, Jayajit Das, Anthony Wayne Purcell, Salim I Khakoo
The nuclear export protein XPO1 provides a peptide ligand for natural killer cells. Science advances 10 (34) (2024)
Matthew D Blunt, Hayden Fisher, Ralf Bernd Schittenhelm, Berenice Mbiribindi, Rebecca Fulton, Sajida Khan, Laura Espana-Serrano, Lara V Graham, Leidy Bastidas-Legarda, Daniel Burns, Sophie M S Khakoo, Salah Mansour, Jonathan W Essex, Rochelle Ayala, Jayajit Das, Anthony Wayne Purcell, Salim I Khakoo
The nuclear export protein XPO1 provides a peptide ligand for natural killer cells. Science advances 10 (34) (2024)
William G Poole, Florent Peron, Stephen J Fox, Neil J Wells, Chris-Kriton Skylaris, Jonathan W Essex, Ilya Kuprov, Bruno Linclau
Conformational Analysis of 1,3-Difluorinated Alkanes. The Journal of organic chemistry 89 (12) (2024)
William G Poole, Florent Peron, Stephen J Fox, Neil J Wells, Chris-Kriton Skylaris, Jonathan W Essex, Ilya Kuprov, Bruno Linclau
Conformational Analysis of 1,3-Difluorinated Alkanes. The Journal of organic chemistry (2024)
Andrew T Ball, Soran Mohammed, Cyrielle Doigneaux, Reece M Gardner, James W Easton, Steven Turner, Jonathan W Essex, Garry Pairaudeau, Ali Tavassoli
Identification and Development of Cyclic Peptide Inhibitors of Hypoxia Inducible Factors 1 and 2 That Disrupt Hypoxia-Response Signaling in Cancer Cells. Journal of the American Chemical Society 146 (13) (2024)
William G Poole, Florent Peron, Stephen J Fox, Neil J Wells, Chris-Kriton Skylaris, Jonathan W Essex, Ilya Kuprov, Bruno Linclau
Conformational Analysis of 1,3-Difluorinated Alkanes. The Journal of organic chemistry 89 (12) (2024)
Andrew T Ball, Soran Mohammed, Cyrielle Doigneaux, Reece M Gardner, James W Easton, Steven Turner, Jonathan W Essex, Garry Pairaudeau, Ali Tavassoli
Identification and Development of Cyclic Peptide Inhibitors of Hypoxia Inducible Factors 1 and 2 That Disrupt Hypoxia-Response Signaling in Cancer Cells. Journal of the American Chemical Society 146 (13) (2024)
Andrew T Ball, Soran Mohammed, Cyrielle Doigneaux, Reece M Gardner, James W Easton, Steven Turner, Jonathan W Essex, Garry Pairaudeau, Ali Tavassoli
Identification and Development of Cyclic Peptide Inhibitors of Hypoxia Inducible Factors 1 and 2 That Disrupt Hypoxia-Response Signaling in Cancer Cells. Journal of the American Chemical Society (2024)
Matthew D Blunt, Hayden Fisher, Ralf Bernd Schittenhelm, Berenice Mbiribindi, Rebecca Fulton, Sajida Khan, Laura Espana-Serrano, Lara V Graham, Leidy Bastidas-Legarda, Daniel Burns, Sophie M S Khakoo, Salah Mansour, Jonathan W Essex, Rochelle Ayala, Jayajit Das, Anthony Wayne Purcell, Salim I Khakoo
The nuclear export protein XPO1 provides a peptide ligand for natural killer cells. Science advances 10 (34) (2024)
Andrew T Ball, Soran Mohammed, Cyrielle Doigneaux, Reece M Gardner, James W Easton, Steven Turner, Jonathan W Essex, Garry Pairaudeau, Ali Tavassoli
Identification and Development of Cyclic Peptide Inhibitors of Hypoxia Inducible Factors 1 and 2 That Disrupt Hypoxia-Response Signaling in Cancer Cells. Journal of the American Chemical Society 146 (13) (2024)
Matthew D Blunt, Hayden Fisher, Ralf Bernd Schittenhelm, Berenice Mbiribindi, Rebecca Fulton, Sajida Khan, Laura Espana-Serrano, Lara V Graham, Leidy Bastidas-Legarda, Daniel Burns, Sophie M S Khakoo, Salah Mansour, Jonathan W Essex, Rochelle Ayala, Jayajit Das, Anthony Wayne Purcell, Salim I Khakoo
The nuclear export protein XPO1 provides a peptide ligand for natural killer cells. Science advances 10 (34) (2024)
João Morado, Paul N Mortenson, J Willem M Nissink, Jonathan W Essex, Chris-Kriton Skylaris
Does a Machine-Learned Potential Perform Better Than an Optimally Tuned Traditional Force Field? A Case Study on Fluorohydrins. Journal of chemical information and modeling (2023)
Xiaojie Yu, Christian M Orr, H T Claude Chan, Sonya James, Christine A Penfold, Jinny Kim, Tatyana Inzhelevskaya, C Ian Mockridge, Kerry L Cox, Jonathan W Essex, Ivo Tews, Martin J Glennie, Mark S Cragg
Reducing affinity as a strategy to boost immunomodulatory antibody agonism. Nature (2023)
Xiaojie Yu, Christian M Orr, H T Claude Chan, Sonya James, Christine A Penfold, Jinny Kim, Tatyana Inzhelevskaya, C Ian Mockridge, Kerry L Cox, Jonathan W Essex, Ivo Tews, Martin J Glennie, Mark S Cragg
Reducing affinity as a strategy to boost immunomodulatory antibody agonism. Nature (2023)
Oliver J Melling, Marley L Samways, Yunhui Ge, David L Mobley, Jonathan W Essex
Enhanced Grand Canonical Sampling of Occluded Water Sites Using Nonequilibrium Candidate Monte Carlo. Journal of chemical theory and computation 19 (3) (2023)
Oliver J Melling, Marley L Samways, Yunhui Ge, David L Mobley, Jonathan W Essex
Enhanced Grand Canonical Sampling of Occluded Water Sites Using Nonequilibrium Candidate Monte Carlo. Journal of chemical theory and computation (2023)
Xiaojie Yu, Christian M Orr, H T Claude Chan, Sonya James, Christine A Penfold, Jinny Kim, Tatyana Inzhelevskaya, C Ian Mockridge, Kerry L Cox, Jonathan W Essex, Ivo Tews, Martin J Glennie, Mark S Cragg
Reducing affinity as a strategy to boost immunomodulatory antibody agonism. Nature 614 (7948) (2023)
Oliver J Melling, Marley L Samways, Yunhui Ge, David L Mobley, Jonathan W Essex
Enhanced Grand Canonical Sampling of Occluded Water Sites Using Nonequilibrium Candidate Monte Carlo. Journal of chemical theory and computation 19 (3) (2023)
Xiaojie Yu, Christian M Orr, H T Claude Chan, Sonya James, Christine A Penfold, Jinny Kim, Tatyana Inzhelevskaya, C Ian Mockridge, Kerry L Cox, Jonathan W Essex, Ivo Tews, Martin J Glennie, Mark S Cragg
Reducing affinity as a strategy to boost immunomodulatory antibody agonism. Nature (2023)
Oliver J Melling, Marley L Samways, Yunhui Ge, David L Mobley, Jonathan W Essex
Enhanced Grand Canonical Sampling of Occluded Water Sites Using Nonequilibrium Candidate Monte Carlo. Journal of chemical theory and computation 19 (3) (2023)
Xiaojie Yu, Christian M Orr, H T Claude Chan, Sonya James, Christine A Penfold, Jinny Kim, Tatyana Inzhelevskaya, C Ian Mockridge, Kerry L Cox, Jonathan W Essex, Ivo Tews, Martin J Glennie, Mark S Cragg
Reducing affinity as a strategy to boost immunomodulatory antibody agonism. Nature (2023)
Xiaojie Yu, Christian M Orr, H T Claude Chan, Sonya James, Christine A Penfold, Jinny Kim, Tatyana Inzhelevskaya, C Ian Mockridge, Kerry L Cox, Jonathan W Essex, Ivo Tews, Martin J Glennie, Mark S Cragg
Reducing affinity as a strategy to boost immunomodulatory antibody agonism. Nature (2023)
Xiaojie Yu, Christian M Orr, H T Claude Chan, Sonya James, Christine A Penfold, Jinny Kim, Tatyana Inzhelevskaya, C Ian Mockridge, Kerry L Cox, Jonathan W Essex, Ivo Tews, Martin J Glennie, Mark S Cragg
Reducing affinity as a strategy to boost immunomodulatory antibody agonism. Nature 614 (7948) (2023)
Xiaojie Yu, Christian M Orr, H T Claude Chan, Sonya James, Christine A Penfold, Jinny Kim, Tatyana Inzhelevskaya, C Ian Mockridge, Kerry L Cox, Jonathan W Essex, Ivo Tews, Martin J Glennie, Mark S Cragg
Reducing affinity as a strategy to boost immunomodulatory antibody agonism. Nature 614 (7948) (2023)
Xiaojie Yu, Christian M Orr, H T Claude Chan, Sonya James, Christine A Penfold, Jinny Kim, Tatyana Inzhelevskaya, C Ian Mockridge, Kerry L Cox, Jonathan W Essex, Ivo Tews, Martin J Glennie, Mark S Cragg
Reducing affinity as a strategy to boost immunomodulatory antibody agonism. Nature (2023)
Mohamed Ahmed, Jared S Mackenzie, Liku Tezera, Robert Krause, Barry E Truebody, Diana Garay-Baquero, Sócrates Herrera Valencia, Katya Govender, John Adamson, Hayden Fisher, Jonathan W Essex, Salah Mansour, Paul Elkington, Adrie J C Steyn, Alasdair Leslie
Mycobacterium tuberculosis senses host Interferon-γ via the membrane protein MmpL10. Communications biology 5 (1) (2022)
Marley L Samways, Hannah E Bruce Macdonald, Richard D Taylor, Jonathan W Essex
Water Networks in Complexes between Proteins and FDA-Approved Drugs. Journal of chemical information and modeling (2022)
Miroslav Suruzhon, Michael S Bodnarchuk, Antonella Ciancetta, Ian D Wall, Jonathan W Essex
Enhancing Ligand and Protein Sampling Using Sequential Monte Carlo. Journal of chemical theory and computation 18 (6) (2022)
Christian M Orr, Hayden Fisher, Xiaojie Yu, H T Claude Chan, Yunyun Gao, Patrick J Duriez, Steven G Booth, Isabel Elliott, Tatyana Inzhelevskaya, Ian Mockridge, Christine A Penfold, Armin Wagner, Martin J Glennie, Ann L White, Jonathan W Essex, Arwen R Pearson, Mark S Cragg, Ivo Tews
Hinge disulfides in human IgG2 CD40 antibodies modulate receptor signaling by regulation of conformation and flexibility. Science immunology 7 (73) (2022)
Eleanor G Seaby, Steven Turner, David J Bunyan, Fariba Seyed-Rezai, Jonathan W Essex, Rodney D Gilbert, Sarah Ennis
A novel variant in GATM causes idiopathic renal Fanconi syndrome and predicts progression to end-stage kidney disease. Clinical genetics (2022)
Yunhui Ge, David C Wych, Marley L Samways, Michael E Wall, Jonathan W Essex, David L Mobley
Enhancing Sampling of Water Rehydration on Ligand Binding: A Comparison of Techniques. Journal of chemical theory and computation 18 (3) (2022)
Lauren M Reid, Ileana Guzzetti, Tor Svensson, Anna-Carin C Carlsson, Wu Su, Tomas Leek, Lena von Sydow, Werngard Czechtizky, Marija Miljak, Chandra Shekhar Verma, Leonardo De Maria, Jonathan W Essex
How well does molecular simulation reproduce environment-specific conformations of the intrinsically disordered peptides PLP, TP2 and ONEG? Chemical science 13 (7) (2022)
Vilhelm Ekberg, Marley L Samways, Majda Misini Ignjatović, Jonathan W Essex, Ulf Ryde
Comparison of Grand Canonical and Conventional Molecular Dynamics Simulation Methods for Protein-Bound Water Networks. ACS Physical Chemistry Au 2 (3) (2022)
Jessica L Thomaston, Marley L Samways, Athina Konstantinidi, Chunlong Ma, Yanmei Hu, Hannah E Bruce Macdonald, Jun Wang, Jonathan W Essex, William F DeGrado, Antonios D Kolocouris
Rimantadine Binds to and Inhibits the Influenza A M2 Proton Channel without Enantiomeric Specificity. Biochemistry (2021)
João Morado, Paul N Mortenson, J Willem M Nissink, Marcel L Verdonk, Richard A Ward, Jonathan W Essex, Chris-Kriton Skylaris
Generation of Quantum Configurational Ensembles Using Approximate Potentials. Journal of chemical theory and computation 17 (11) (2021)
Pietro G A Aronica, Lauren M Reid, Nirali Desai, Jianguo Li, Stephen J Fox, Shilpa Yadahalli, Jonathan W Essex, Chandra Shekhar Verma
Computational Methods and Tools in Antimicrobial Peptide Research. Journal of chemical information and modeling 61 (7) (2021)
Miroslav Suruzhon, Michael S Bodnarchuk, Antonella Ciancetta, Russell Viner, Ian D Wall, Jonathan W Essex
Sensitivity of Binding Free Energy Calculations to Initial Protein Crystal Structure. Journal of chemical theory and computation 17 (3) (2021)
João Morado, Paul N Mortenson, Marcel L Verdonk, Richard A Ward, Jonathan W Essex, Chris-Kriton Skylaris
ParaMol: A Package for Automatic Parameterization of Molecular Mechanics Force Fields. Journal of chemical information and modeling 61 (4) (2021)
Javier Caceres-Delpiano, Lee-Ping Wang, Jonathan W Essex
The automated optimisation of a coarse-grained force field using free energy data. Physical chemistry chemical physics : PCCP 23 (43) (2021)
Richard T Bradshaw, Jacek Dziedzic, Chris-Kriton Skylaris, Jonathan W Essex
The Role of Electrostatics in Enzymes: Do Biomolecular Force Fields Reflect Protein Electric Fields? Journal of chemical information and modeling 60 (6) (2020)
Marley L Samways, Hannah E Bruce Macdonald, Jonathan W Essex
grand: A Python Module for Grand Canonical Water Sampling in OpenMM. Journal of chemical information and modeling 60 (10) (2020)
Tharindu Senapathi, Miroslav Suruzhon, Christopher B Barnett, Jonathan W Essex, Kevin J Naidoo
BRIDGE: An Open Platform for Reproducible High-Throughput Free Energy Simulations. Journal of chemical information and modeling 60 (11) (2020)
Miroslav Suruzhon, Tharindu Senapathi, Michael S Bodnarchuk, Russell Viner, Ian D Wall, Christopher B Barnett, Kevin J Naidoo, Jonathan W Essex
ProtoCaller: Robust Automation of Binding Free Energy Calculations. Journal of chemical information and modeling 60 (4) (2020)
Francis G J Longford, Jonathan W Essex, Chris-Kriton Skylaris, Jeremy Graham Frey
Surface reconstruction amendment to the intrinsic sampling method. The Journal of chemical physics 149 (23) (2018)
Hannah E Bruce Macdonald, Christopher Cave-Ayland, Gregory A Ross, Jonathan W Essex
Ligand Binding Free Energies with Adaptive Water Networks: Two-Dimensional Grand Canonical Alchemical Perturbations. Journal of chemical theory and computation 14 (12) (2018)
Francis G J Longford, Jonathan W Essex, Chris-Kriton Skylaris, Jeremy Graham Frey
Unexpected finite size effects in interfacial systems: Why bigger is not always better-Increase in uncertainty of surface tension with bulk phase width. The Journal of chemical physics 148 (21) (2018)
James A Graham, Jonathan W Essex, Syma Khalid
PyCGTOOL: Automated Generation of Coarse-Grained Molecular Dynamics Models from Atomistic Trajectories. Journal of chemical information and modeling 57 (4) (2017)
Thomas J Piggot, Jane R Allison, Richard B Sessions, Jonathan W Essex
On the Calculation of Acyl Chain Order Parameters from Lipid Simulations. Journal of chemical theory and computation 13 (11) (2017)
Christopher Cave-Ayland, Chris-Kriton Skylaris, Jonathan W Essex
A Monte Carlo Resampling Approach for the Calculation of Hybrid Classical and Quantum Free Energies. Journal of chemical theory and computation 13 (2) (2017)
Elke Haensele, Nawel Mele, Marija Miljak, Christopher M Read, David C Whitley, Lee Banting, Carla Delépée, Jana Sopkova-de Oliveira Santos, Alban Lepailleur, Ronan Bureau, Jonathan W Essex, Timothy Clark
Conformation and Dynamics of Human Urotensin II and Urotensin Related Peptide in Aqueous Solution. Journal of chemical information and modeling 57 (2) (2017)
Gregory A Ross, Hannah E Bruce Macdonald, Christopher Cave-Ayland, Ana I Cabedo Martinez, Jonathan W Essex
Replica-Exchange and Standard State Binding Free Energies with Grand Canonical Monte Carlo. Journal of chemical theory and computation 13 (12) (2017)