Publikationer

  • Ballante, Flavio; Rudling, Axel; Zeifman, Alexey; Luttens, Andreas et al.

    Docking Finds GPCR Ligands in Dark Chemical Matter

    Ingår i Journal of Medicinal Chemistry, s. 613-620, 2020.

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  • Fleetwood, Oliver; Matricon, Pierre; Carlsson, Jens; Delemotte, Lucie

    Energy Landscapes Reveal Agonist Control of G Protein-Coupled Receptor Activation via Microswitches

    Ingår i Biochemistry, s. 880-891, 2020.

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  • Jaiteh, Mariama; Rodríguez-Espigares, Ismael; Selent, Jana; Carlsson, Jens

    Performance of virtual screening against GPCR homology models: Impact of template selection and treatment of binding site plasticity

    Ingår i PloS Computational Biology, 2020.

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  • Rodriguez-Espigares, Ismael; Torrens-Fontanals, Mariona; Tiemann, Johanna K. S.; Aranda-Garcia, David et al.

    GPCRmd uncovers the dynamics of the 3D-GPCRome

    Ingår i Nature Methods, s. 777-787, 2020.

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  • Wright, Shane C.; Kozielewicz, Pawel; Kowalski-Jahn, Maria; Petersen, Julian et al.

    A conserved molecular switch in Class F receptors regulates receptor activation and pathway selection

    Ingår i Nature Communications, 2019.

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  • Rudling, Axel; Orro, Adolfo; Carlsson, Jens

    Prediction of Ordered Water Molecules in Protein Binding Sites from Molecular Dynamics Simulations: The Impact of Ligand Binding on Hydration Networks

    Ingår i Journal of Chemical Information and Modeling, s. 350-361, 2018.

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  • Lundgren, Camilla A. K.; Sjostrand, Dan; Biner, Olivier; Bennett, Matthew et al.

    Scavenging of superoxide by a membrane-bound superoxide oxidase

    Ingår i Nature Chemical Biology, s. 788-793, 2018.

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  • Borroto-Escuela, Dasiel O.; Wydra, Karolina; Li, Xiang; Rodriguez, David et al.

    Disruption of A2AR-D2R Heteroreceptor Complexes After A2AR Transmembrane 5 Peptide Administration Enhances Cocaine Self-Administration in Rats

    Ingår i Molecular Neurobiology, s. 7038-7048, 2018.

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  • Carlsson, Jens

    Structure-guided discovery of adenosine receptor ligands

    Ingår i Purinergic Signalling Purinergic Signalling, s. S51-S51, 2018.

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    Open access

  • Wright, Shane C.; Canizal, Maria Consuelo Alonso; Benkel, Tobias; Simon, Katharina et al.

    FZD(5) is a G alpha(q)-coupled receptor that exhibits the functional hallmarks of prototypical GPCRs

    Ingår i Science Signaling, 2018.

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  • Kennedy, Amanda; Ballante, Flavio; Johansson, Johan; Milligan, Graeme et al.

    Structural Characterization of Agonist Binding to Protease-Activated Receptor 2 through Mutagenesis and Computational Modeling

    Ingår i ACS Pharmacology & Translational Science, s. 119 119-133 133, 2018.

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  • Borroto-Escuela, Dasiel O.; Rodriguez, David; Romero Fernandez, Wilber; Kapla, Jon et al.

    Mapping the Interface of a GPCR Dimer: A Structural Model of the A(2A) Adenosine and D-2 Dopamine Receptor Heteromer

    Ingår i Frontiers in Pharmacology, 2018.

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  • Jaiteh, Mariama; Zeifman, Alexey; Saarinen, Marcus; Svenningsson, Per et al.

    Docking Screens for Dual Inhibitors of Disparate Drug Targets for Parkinson's Disease

    Ingår i Journal of Medicinal Chemistry, s. 5269-5278, 2018.

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  • Carlsson, Jens

    Structure-based screening for GPCR ligands from fragment and lead-like chemical space

    Ingår i Abstracts of Papers of the American Chemical Society, 2018.

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  • Petersen, Julian; Wright, Shane C.; Rodriguez, David; Matricon, Pierre et al.

    Agonist-induced dimer dissociation as a macromolecular step in G protein-coupled receptor signaling

    Ingår i Nature Communications, 2017.

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    Open access

  • Ranganathan, Anirudh; Heine, Philipp; Rudling, Axel; Pluckthun, Andreas et al.

    Ligand Discovery for a Peptide-Binding GPCR by Structure-Based Screening of Fragment- and Lead-Like Chemical Libraries

    Ingår i ACS Chemical Biology, s. 735-745, 2017.

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  • Strakova, Katerina; Matricon, Pierre; Yokota, Chika; Arthofer, Elisa et al.

    The tyrosine Y250(2.39) in Frizzled 4 defines a conserved motif important for structural integrity of the receptor and recruitment of Disheveled

    Ingår i Cellular Signalling, s. 85-96, 2017.

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  • Matricon, Pierre; Ranganathan, Anirudh; Warnick, Eugene; Gao, Zhan-Guo et al.

    Fragment optimization for GPCRs by molecular dynamics free energy calculations: Probing druggable subpockets of the A(2A) adenosine receptor binding site

    Ingår i Scientific Reports, 2017.

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  • Rudling, Axel; Gustafsson, Robert; Almlof, Ingrid; Homan, Evert et al.

    Fragment-Based Discovery and Optimization of Enzyme Inhibitors by Docking of Commercial Chemical Space

    Ingår i Journal of Medicinal Chemistry, s. 8160-8169, 2017.

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  • Mannel, Barbara; Jaiteh, Mariama; Zeifman, Alexey; Randakova, Alena et al.

    Structure-Guided Screening for Functionally Selective D-2 Dopamine Receptor Ligands from a Virtual Chemical Library

    Ingår i ACS Chemical Biology, s. 2652-2661, 2017.

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  • Rodriguez, David; Chakraborty, Saibal; Warnick, Eugene; Crane, Steven et al.

    Structure-Based Screening of Uncharted Chemical Space for Atypical Adenosine Receptor Agonists

    Ingår i ACS Chemical Biology, s. 2763-2772, 2016.

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  • Lam, V. M.; Rodriguez, D.; Zhang, T.; Koh, E. J. et al.

    Discovery of trace amine-associated receptor 1 ligands by molecular docking screening against a homology model

    Ingår i MedChemComm, s. 2216-2223, 2015.

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  • Ranganathan, Anirudh; Stoddart, Leigh A.; Hill, Stephen J.; Carlsson, Jens

    Fragment-Based Discovery of Subtype-Selective Adenosine Receptor Ligands from Homology Models

    Ingår i Journal of Medicinal Chemistry, s. 9578-9590, 2015.

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  • Henriksson, Lena M.; Unge, Torsten; Carlsson, Jens; Åqvist, Johan et al.

    Structures of Mycobacterium tuberculosis 1-deoxy-D-xylulose-5-phosphate reductoisomerase provide new insights into catalysis

    Ingår i Journal of Biological Chemistry, s. 19905-19916, 2007.

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  • Carlsson, Jens; Åqvist, Johan

    Calculations of solute and solvent entropies from molecular dynamics simulations

    Ingår i Physical Chemistry, Chemical Physics - PCCP, s. 5385-5395, 2006.

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