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Inhibition of translation termination by small molecules targeting ribosomal release factors
Author / Creator:Ge, Xueliang ; Oliveira, Ana ; Hjort, Karin ; Bergfors, Terese ; Gutiérrez-de-Terán, Hugo ; Andersson, Dan I. ; Sanyal, Suparna ; Åqvist, Johan
Publisher:London: Nature Publishing Group UK
Journal title:Scientific reports, 2019-10, Vol.9 (1), p.15424-15424, Article 15424
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A Series of Analogues to the AT2R Prototype Antagonist C38 Allow Fine Tuning of the Previously Reported Antagonist Binding Mode
Author / Creator:Isaksson, Rebecka ; Lindman, Jens ; Wannberg, Johan ; Sallander, Jessica ; Backlund, Maria ; Baraldi, Dhaniel ; Widdop, Robert ; Hallberg, Mathias ; Åqvist, Johan ; Gutierrez de Teran, Hugo ; Gising, Johan ; Larhed, Mats
Publisher:Weinheim: John Wiley & Sons, Inc
Journal title:ChemistryOpen (Weinheim), 2019-01, Vol.8 (1), p.114-125
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Deciphering conformational selectivity in the A(2A) adenosine G protein-coupled receptor by free energy simulations
Author / Creator:Jespers, Willem ; Heitman, Laura H. ; IJzerman, Adriaan P. ; Sotelo, Eddy ; Van Westen, Gerard J. P. ; Åqvist, Johan ; Gutiérrez-de-Terán, Hugo
Journal title:PLoS computational biology, 2021-11, Vol.17 (11)
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A2B adenosine receptor antagonists rescue lymphocyte activity in adenosine-producing patient-derived cancer models
Author / Creator:Tay, Apple Hui Min ; Prieto-Díaz, Rubén ; Neo, Shiyong ; Tong, Le ; Chen, Xinsong ; Carannante, Valentina ; Önfelt, Björn ; Hartman, Johan ; Haglund, Felix ; Majellaro, Maria ; Azuaje, Jhonny ; Garcia-Mera, Xerardo ; Brea, Jose M ; Loza, Maria I ; Jespers, Willem ; Gutierrez-de-Teran, Hugo ; Sotelo, Eddy ; Lundqvist, Andreas
Publisher:London: BMJ Publishing Group Ltd
Journal title:Journal for immunotherapy of cancer, 2022-05, Vol.10 (5), p.e004592
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Computational Prediction of Alanine Scanning and Ligand Binding Energetics in G-Protein Coupled Receptors
Author / Creator:Boukharta, Lars ; Gutiérrez-de-Terán, Hugo ; Åqvist, Johan
Publisher:United States: Public Library of Science
Journal title:PLoS computational biology, 2014-04, Vol.10 (4), p.e1003585
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A Series of Analogues to the AT 2 R Prototype Antagonist C38 Allow Fine Tuning of the Previously Reported Antagonist Binding Mode
Author / Creator:Isaksson, Rebecka ; Lindman, Jens ; Wannberg, Johan ; Sallander, Jessica ; Backlund, Maria ; Baraldi, Dhaniel ; Widdop, Robert ; Hallberg, Mathias ; Åqvist, Johan ; Gutierrez de Teran, Hugo ; Gising, Johan ; Larhed, Mats
Publisher:Germany: John Wiley & Sons, Inc
Journal title:ChemistryOpen (Weinheim), 2019-01, Vol.8 (1), p.114-125
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Synthesis, Evaluation and Proposed Binding Pose of Substituted Spiro‐Oxindole Dihydroquinazolinones as IRAP Inhibitors
Author / Creator:Engen, Karin ; Vanga, Sudarsana Reddy ; Lundbäck, Thomas ; Agalo, Faith ; Konda, Vivek ; Jensen, Annika Jenmalm ; Åqvist, Johan ; Gutiérrez‐de‐Terán, Hugo ; Hallberg, Mathias ; Larhed, Mats ; Rosenström, Ulrika
Publisher:Germany: John Wiley & Sons, Inc
Journal title:ChemistryOpen (Weinheim), 2020-03, Vol.9 (3), p.325-337
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QligFEP: an automated workflow for small molecule free energy calculations in Q
Author / Creator:Jespers, Willem ; Esguerra, Mauricio ; Åqvist, Johan ; Gutiérrez-de-Terán, Hugo
Publisher:Cham: Springer International Publishing
Journal title:Journal of cheminformatics, 2019-04, Vol.11 (1), p.26-16, Article 26
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Structural and Energetic Effects of A2A Adenosine Receptor Mutations on Agonist and Antagonist Binding
Author / Creator:Keränen, Henrik ; Gutiérrez-de-Terán, Hugo ; Åqvist, Johan
Publisher:United States: Public Library of Science
Journal title:PloS one, 2014-10, Vol.9 (10), p.e108492
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Structure-Based Design of Potent and Selective Ligands at the Four Adenosine Receptors
Author / Creator:Jespers, Willem ; Oliveira, Ana ; Prieto-Díaz, Rubén ; Majellaro, María ; Åqvist, Johan ; Sotelo, Eddy ; Gutiérrez-de-Terán, Hugo
Publisher:Switzerland: MDPI AG
Journal title:Molecules (Basel, Switzerland), 2017-11, Vol.22 (11), p.1945
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Deciphering conformational selectivity in the A2A adenosine G protein-coupled receptor by free energy simulations
Author / Creator:Jespers, Willem ; Heitman, Laura H. ; IJzerman, Adriaan P. ; Sotelo, Eddy ; van Westen, Gerard J. P. ; Åqvist, Johan ; Gutiérrez-de-Terán, Hugo
Publisher:United States: Public Library of Science
Journal title:PLoS computational biology, 2021-11, Vol.17 (11), p.e1009152-e1009152
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The GPR139 reference agonists 1a and 7c, and tryptophan and phenylalanine share a common binding site
Author / Creator:Nøhr, Anne Cathrine ; Jespers, Willem ; Shehata, Mohamed A. ; Floryan, Leonard ; Isberg, Vignir ; Andersen, Kirsten Bayer ; Åqvist, Johan ; Gutiérrez-de-Terán, Hugo ; Bräuner-Osborne, Hans ; Gloriam, David E.
Publisher:London: Nature Publishing Group UK
Journal title:Scientific reports, 2017-04, Vol.7 (1), p.1128-9, Article 1128
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Evolution of Angiotensin Peptides and Peptidomimetics as Angiotensin II Receptor Type 2 (AT2) Receptor Agonists
Author / Creator:Vasile, Silvana ; Hallberg, Anders ; Sallander, Jessica ; Hallberg, Mathias ; Åqvist, Johan ; Gutiérrez-de-Terán, Hugo
Publisher:Switzerland: MDPI AG
Journal title:Biomolecules (Basel, Switzerland), 2020-04, Vol.10 (4), p.649
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Understanding ligand binding and receptor selectivity through molecular simulations
Author / Creator:de Teran, Hugo Gutierrez
Journal title:European biophysics journal, 2015, Vol.44, p.S202
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Community-wide assessment of GPCR structure modelling and ligand docking: GPCR Dock 2008
Author / Creator:Michino, Mayako ; Abola, Enrique ; Brooks, Charles L. ; Dixon, J. Scott ; Moult, John ; Stevens, Raymond C.
Publisher:London: Nature Publishing Group UK
Journal title:Nature reviews. Drug discovery, 2009-06, Vol.8 (6), p.455-463
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GPCRmd uncovers the dynamics of the 3D-GPCRome
Author / Creator:Rodríguez-Espigares, Ismael ; Torrens-Fontanals, Mariona ; Tiemann, Johanna K. S. ; Aranda-García, David ; Ramírez-Anguita, Juan Manuel ; Stepniewski, Tomasz Maciej ; Worp, Nathalie ; Varela-Rial, Alejandro ; Morales-Pastor, Adrián ; Medel-Lacruz, Brian ; Pándy-Szekeres, Gáspár ; Mayol, Eduardo ; Giorgino, Toni ; Carlsson, Jens ; Deupi, Xavier ; Filipek, Slawomir ; Filizola, Marta ; Gómez-Tamayo, José Carlos ; Gonzalez, Angel ; Gutiérrez-de-Terán, Hugo ; Jiménez-Rosés, Mireia ; Jespers, Willem ; Kapla, Jon ; Khelashvili, George ; Kolb, Peter ; Latek, Dorota ; Marti-Solano, Maria ; Matricon, Pierre ; Matsoukas, Minos-Timotheos ; Miszta, Przemyslaw ; Olivella, Mireia ; Perez-Benito, Laura ; Provasi, Davide ; Ríos, Santiago ; R. Torrecillas, Iván ; Sallander, Jessica ; Sztyler, Agnieszka ; Vasile, Silvana ; Weinstein, Harel ; Zachariae, Ulrich ; Hildebrand, Peter W. ; De Fabritiis, Gianni ; Sanz, Ferran ; Gloriam, David E. ; Cordomi, Arnau ; Guixà-González, Ramon ; Selent, Jana
Publisher:New York: Nature Publishing Group US
Journal title:Nature methods, 2020-08, Vol.17 (8), p.777-787
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A(2B) adenosine receptor antagonists rescue lymphocyte activity in adenosine-producing patient-derived cancer models
Author / Creator:Tay, Apple Hui Min ; Prieto-Diaz, Ruben ; Neo, Shiyong ; Tong, Le ; Chen, Xinsong ; Carannante, Valentina ; Önfelt, Björn ; Hartman, Johan ; Haglund, Felix ; Majellaro, Maria ; Azuaje, Jhonny ; Garcia-Mera, Xerardo ; Brea, Jose M. ; Loza, Maria, I ; Jespers, Willem ; Gutierrez-de-Teran, Hugo ; Sotelo, Eddy ; Lundqvist, Andreas
Journal title:Journal for immunotherapy of cancer, 2022, Vol.10 (5), p.e004592
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Free-Energy Calculations for Bioisosteric Modifications of A(3) Adenosine Receptor Antagonists
Author / Creator:Jandova, Zuzana ; Jespers, Willem ; Sotelo, Eddy ; Gutiérrez-de-Terán, Hugo ; Oostenbrink, Chris
Journal title:International journal of molecular sciences, 2019-07, Vol.20 (14)
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Identification of V6.51L as a selectivity hotspot in stereoselective A(2B) adenosine receptor antagonist recognition
Author / Creator:Wang, Xuesong ; Jespers, Willem ; Prieto-Diaz, Ruben ; Majellaro, Maria ; IJzerman, Adriaan P. ; van Westen, Gerard J. P. ; Sotelo, Eddy ; Heitman, Laura H. ; Gutiérrez-de-Terán, Hugo
Journal title:Scientific reports, 2021-07, Vol.11
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Large scale investigation of GPCR molecular dynamics data uncovers allosteric sites and lateral gateways
Author / Creator:Aranda-García, David ; Stepniewski, Tomasz Maciej ; Torrens-Fontanals, Mariona ; García-Recio, Adrian ; Lopez-Balastegui, Marta ; Medel-Lacruz, Brian ; Morales-Pastor, Adrián ; Peralta-García, Alejandro ; Dieguez-Eceolaza, Miguel ; Sotillo-Nuñez, David ; Ding, Tianyi ; Drabek, Matthäus ; Jacquemard, Célien ; Jakowiecki, Jakub ; Jespers, Willem ; Jiménez-Rosés, Mireia ; Jun-Yu-Lim, Víctor ; Nicoli, Alessandro ; Orzel, Urszula ; Shahraki, Aida ; Tiemann, Johanna K. S. ; Ledesma-Martin, Vicente ; Nerín-Fonz, Francho ; Suárez-Dou, Sergio ; Canal, Oriol ; Pándy-Szekeres, Gáspár ; Mao, Jiafei ; Gloriam, David E. ; Kellenberger, Esther ; Latek, Dorota ; Guixà-González, Ramon ; Gutiérrez-de-Terán, Hugo ; Tikhonova, Irina G. ; Hildebrand, Peter W. ; Filizola, Marta ; Babu, M. Madan ; Di Pizio, Antonella ; Filipek, Slawomir ; Kolb, Peter ; Cordomi, Arnau ; Giorgino, Toni ; Marti-Solano, Maria ; Selent, Jana
Publisher:London: Nature Publishing Group UK
Journal title:Nature communications, 2025-02, Vol.16 (1), p.2020-17, Article 2020
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Showing 1 to 20 of 46 results

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Inhibition of translation termination by small molecules targeting ribosomal release factors

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A Series of Analogues to the AT2R Prototype Antagonist C38 Allow Fine Tuning of the Previously Reported Antagonist Binding Mode

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Deciphering conformational selectivity in the A(2A) adenosine G protein-coupled receptor by free energy simulations

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A2B adenosine receptor antagonists rescue lymphocyte activity in adenosine-producing patient-derived cancer models

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Computational Prediction of Alanine Scanning and Ligand Binding Energetics in G-Protein Coupled Receptors

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A Series of Analogues to the AT 2 R Prototype Antagonist C38 Allow Fine Tuning of the Previously Reported Antagonist Binding Mode

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Synthesis, Evaluation and Proposed Binding Pose of Substituted Spiro‐Oxindole Dihydroquinazolinones as IRAP Inhibitors

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QligFEP: an automated workflow for small molecule free energy calculations in Q

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Structural and Energetic Effects of A2A Adenosine Receptor Mutations on Agonist and Antagonist Binding

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Structure-Based Design of Potent and Selective Ligands at the Four Adenosine Receptors

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Deciphering conformational selectivity in the A2A adenosine G protein-coupled receptor by free energy simulations

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The GPR139 reference agonists 1a and 7c, and tryptophan and phenylalanine share a common binding site

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Evolution of Angiotensin Peptides and Peptidomimetics as Angiotensin II Receptor Type 2 (AT2) Receptor Agonists

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Understanding ligand binding and receptor selectivity through molecular simulations

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Community-wide assessment of GPCR structure modelling and ligand docking: GPCR Dock 2008

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GPCRmd uncovers the dynamics of the 3D-GPCRome

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A(2B) adenosine receptor antagonists rescue lymphocyte activity in adenosine-producing patient-derived cancer models

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Free-Energy Calculations for Bioisosteric Modifications of A(3) Adenosine Receptor Antagonists

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Identification of V6.51L as a selectivity hotspot in stereoselective A(2B) adenosine receptor antagonist recognition

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Large scale investigation of GPCR molecular dynamics data uncovers allosteric sites and lateral gateways

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