Scientific Output

Determinants of Orexin Receptor Binding and Activation—A Molecular Dynamics Study
Lasse Karhu, Aniket Magarkar, Alex Bunker, Henri Xhaard
J. Phys. Chem. B (2019), 123, 2609−2622; DOI: 10.1021/acs.jpcb.8b10220

Cartography of rhodopsin-like G protein-coupled receptors across vertebrate genomes
Maiju Rinne, Zia-Ur-Rehman Tanoli, Asifullah Khan, Henri Xhaard
Sci. Rep. (2019), vol 9, Article number: 7058; DOI: 10.1038/s41598-018-33120-8

Docking Finds GPCR Ligands in Dark Chemical Matter
Flavio Ballante, Axel Rudling, Alexey Zeifman, Andreas Luttens, Duy Duc Vo, John J. Irwin, Jan Kihlberg, Jose Brea, Maria Isabel Loza, Jens Carlsson
J. Med. Chem. (2019); DOI: 10.1021/acs.jmedchem.9b01560

Computational design and characterization of nanobody-derived peptides that stabilize the active conformation of the β2-adrenergic receptor (β2-AR)
Milan Sencanski, Sanja Glisic, Marko Šnajder, Nevena Veljkovic, Nataša Poklar Ulrih, Janez Mavri, Milka Vrecl
Sci. Rep. (2019), vol 9, Article number: 16555; DOI: 10.1038/s41598-019-52934-8

The European Research Network on Signal Transduction (ERNEST): Toward a Multidimensional Holistic Understanding of G Protein-Coupled Receptor Signaling
Martha E. Sommer, Jana Selent Jens Carlsson, Chris De Graaf, David E. Gloriam, Gyorgy M. Keseru, Mickey Kosloff, Stefan Mordalski, Aurelien Rizk, Mette M. Rosenkilde, Eddy Sotelo, Johanna K. S. Tiemann, Andrew Tobin, Nina Vardjan, Maria Waldhoer, Peter Kolb
ACS Pharmacol. Transl. Sci. 2020, epub ahead of print; DOI: 10.1021/acsptsci.0c00024

GPCRmd uncovers the dynamics of the 3D-GPCRome
Ismael Rodríguez-Espigares, Mariona Torrens-Fontanals, Johanna K S Tiemann, David Aranda-García, Juan Manuel Ramírez-Anguita, Tomasz Maciej Stepniewski, Nathalie Worp, Alejandro Varela-Rial, Adrián Morales-Pastor, Brian Medel-Lacruz, Gáspár Pándy-Szekeres, Eduardo Mayol, Toni Giorgino, Jens Carlsson, Xavier Deupi, Slawomir Filipek, Marta Filizola, José Carlos Gómez-Tamayo, Angel Gonzalez, Hugo Gutiérrez-de-Terán, Mireia Jiménez-Rosés, Willem Jespers, Jon Kapla, George Khelashvili, Peter Kolb, Dorota Latek, Maria Marti-Solano, Pierre Matricon, Minos-Timotheos Matsoukas, Przemyslaw Miszta, Mireia Olivella, Laura Perez-Benito, Davide Provasi, Santiago Ríos, Iván R Torrecillas, Jessica Sallander, Agnieszka Sztyler, Silvana Vasile, Harel Weinstein, Ulrich Zachariae, Peter W Hildebrand, Gianni De Fabritiis, Ferran Sanz, David E Gloriam, Arnau Cordomi, Ramon Guixà-González, Jana Selent
Nat. Methods. (2020), 17(8):777-787; DOI: 10.1038/s41592-020-0884-y

Nitrogen-Walk Approach to Explore Bioisosteric Replacements in a Series of Potent A2B Adenosine Receptor Antagonists
Ana Mallo-Abreu, Rubén Prieto-Díaz, Willem Jespers, Jhonny Azuaje, Maria Majellaro, Carmen Velando, Xerardo García-Mera, Olga Caamaño, José Brea, María I Loza, Hugo Gutiérrez-de-Terán, Eddy Sotelo
J Med. Chem. (2020), 63(14):7721-7739; DOI: 10.1021/acs.jmedchem.0c00564

X-Ray Crystallography and Free Energy Calculations Reveal the Binding Mechanism of A2A Adenosine Receptor Antagonists
Willem Jespers, Grégory Verdon, Jhonny Azuaje, Maria Majellaro, Henrik Keränen, Xerardo García-Mera, Miles Congreve, Francesca Deflorian, Chris de Graaf, Andrei Zhukov, Andrew S Doré, Jonathan S Mason, Johan Åqvist, Robert M Cooke, Eddy Sotelo, Hugo Gutiérrez-de-Terán Angew. Chem. Int. Ed. Engl. (2020), epub ahead of print; DOI: 10.1002/anie.202003788

Characterization of cancer-related somatic mutations in the adenosine A2B receptor
Xuesong Wang, Willem Jespers, Brandon J Bongers, Maria C C Habben Jansen, Chantal M Stangenberger, Majlen A Dilweg, Hugo Gutiérrez-de-Terán, Adriaan P IJzerman, Laura H Heitman, Gerard J P van Westen
Eur. J. Pharmacol. (2020), 880:173126; DOI: 10.1016/j.ejphar.2020.173126

Allosteric interactions via the orthosteric ligand binding sites in a constitutive G-protein-coupled receptor homodimer
Jyrki P Kukkonen
Pharmacol. Res. (2020), 105116; DOI: 10.1016/j.phrs.2020.105116

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