Carlsson J

Structure-guided allosteric modulation of the delta opioid receptor.

Mobbs JI, Nguyen MD, Deo O, ..., Valant C, Thal DM

bioRxiv - (-) - [2025-10-17; online 2025-10-17]

Structure-based discovery of positive allosteric modulators of the A1 adenosine receptor.

Nguyen ATN, Panel N, Vo DD, ..., Carlsson J, May LT

Proc. Natl. Acad. Sci. U.S.A. 122 (28) e2421687122 [2025-07-15; online 2025-07-07]

Identification of a Lipid-Exposed Extrahelical Binding Site for Positive Allosteric Modulators of the Dopamine D2 Receptor.

Lim HD, Bartuzi D, Keen AC, ..., Carlsson J, Lane JR

ACS Chem Neurosci 16 (12) 2295-2311 [2025-06-18; online 2025-05-15]

Revealing molecular determinants of ligand efficacy and affinity at the D 2 dopamine receptor through molecular dynamics simulations

Chen Y, Kahlous NA, Saarinen M, ..., Delemotte L, Carlsson J

- - (-) - [2025-04-03; online 2025-04-03]

Development of an In Situ G Protein-Coupled Receptor Fragment Molecule Screening Approach with High-Resolution Magic Angle Spinning Nuclear Magnetic Resonance.

Petracco E, Ferré G, Kabelka I, ..., Allais F, Eddy MT

ACS chemical biology 20 (2) 401-411 [2025-02-21; online 2025-01-21]

2-Aryladenine Derivatives as a Potent Scaffold for Adenosine Receptor Antagonists: The 6-Morpholino Derivatives.

Areias F, Correia C, Rocha A, ..., Proença MF, Carvalho MA

Molecules 29 (11) - [2024-05-28; online 2024-05-28]

Structure-based virtual screening discovers potent and selective adenosine A1 receptor antagonists.

Matricon P, Nguyen AT, Vo DD, ..., May LT, Carlsson J

Eur J Med Chem 257 (-) 115419 [2023-09-05; online 2023-05-01]

Establishing mammalian GLUT kinetics and lipid composition influences in a reconstituted-liposome system.

Suades A, Qureshi A, McComas SE, ..., Carlsson J, Drew D

Nat Commun 14 (1) 4070 [2023-07-10; online 2023-07-10]

Design of Drug Efficacy Guided by Free Energy Simulations of the β2 -Adrenoceptor.

Panel N, Vo DD, Kahlous NA, ..., Gmeiner P, Carlsson J

Angew. Chem. Int. Ed. Engl. 62 (22) e202218959 [2023-05-22; online 2023-04-20]

Jens Carlsson Lucie Delemotte SciLifeLab Fellow

Design of Drug Efficacy Guided by Free Energy Simulations of the β 2 ‐Adrenoceptor

Panel N, Vo DD, Kahlous NA, ..., Gmeiner P, Carlsson J

Angewandte Chemie 135 (22) - [2023-05-22; online 2023-04-20]

Establishing mammalian GLUT kinetics and lipid preferences in a reconstituted-liposome system

Saudea A, Qureshi A, McComas S, ..., Carlsson J, Drew D

- - (-) - [2022-11-01; online 2022-11-01]

Structure-Based Discovery of Negative Allosteric Modulators of the Metabotropic Glutamate Receptor 5.

Kampen S, Rodríguez D, Jørgensen M, ..., Lebon G, Carlsson J

ACS chemical biology 17 (10) 2744-2752 [2022-10-21; online 2022-09-23]

The mGlu5 Receptor Protomer-Mediated Dopamine D2 Receptor Trans-Inhibition Is Dependent on the Adenosine A2A Receptor Protomer: Implications for Parkinson's Disease.

Romero-Fernandez W, Taura JJ, Crans RAJ, ..., Fuxe K, Borroto-Escuela DO

Mol. Neurobiol. 59 (10) 5955-5969 [2022-10-00; online 2022-07-12]

Adenosine A2A receptor antagonists: from caffeine to selective non-xanthines.

Jacobson KA, Gao ZG, Matricon P, Eddy MT, Carlsson J

Br J Pharmacol 179 (14) 3496-3511 [2022-07-00; online 2020-06-19]

Importance of Binding Site Hydration and Flexibility Revealed When Optimizing a Macrocyclic Inhibitor of the Keap1-Nrf2 Protein-Protein Interaction.

Begnini F, Geschwindner S, Johansson P, ..., Schiesser S, Kihlberg J

J Med Chem 65 (4) 3473-3517 [2022-02-24; online 2022-02-02]

Ultralarge Virtual Screening Identifies SARS-CoV-2 Main Protease Inhibitors with Broad-Spectrum Activity against Coronaviruses.

Luttens A, Gullberg H, Abdurakhmanov E, ..., Danielson UH, Carlsson J

Journal of the American Chemical Society 144 (7) 2905-2920 [2022-02-23; online 2022-02-10]

Fragment-based design of selective GPCR ligands guided by free energy simulations.

Matricon P, Vo DD, Gao ZG, ..., Jacobson KA, Carlsson J

Chem. Commun. (Camb.) 57 (92) 12305-12308 [2021-11-19; online 2021-11-19]

Structure‐Guided Design of G‐Protein‐Coupled Receptor Polypharmacology

Kampen S, Duy Vo D, Zhang X, ..., Kihlberg J, Carlsson J

Angewandte Chemie 133 (33) 18170-18178 [2021-08-09; online 2021-07-16]

Structure-Guided Design of G-Protein-Coupled Receptor Polypharmacology.

Kampen S, Duy Vo D, Zhang X, ..., Kihlberg J, Carlsson J

Angew. Chem. Int. Ed. Engl. 60 (33) 18022-18030 [2021-08-09; online 2021-07-16]

Can molecular dynamics simulations improve the structural accuracy and virtual screening performance of GPCR models?

Kapla J, Rodríguez-Espigares I, Ballante F, Selent J, Carlsson J

PLoS Comput Biol 17 (5) e1008936 [2021-05-00; online 2021-05-13]

Identification of ligand-specific G protein-coupled receptor states and prediction of downstream efficacy via data-driven modeling.

Fleetwood O, Carlsson J, Delemotte L

Elife 10 (-) - [2021-01-28; online 2021-01-28]

Author response: Identification of ligand-specific G protein-coupled receptor states and prediction of downstream efficacy via data-driven modeling

Fleetwood O, Carlsson J, Delemotte L

- - (-) - [2020-12-23; online 2020-12-23]

Identification of ligand-specific G-protein coupled receptor states and prediction of downstream efficacy via data-driven modeling

Fleetwood O, Carlsson J, Delemotte L

- - (-) - [2020-07-06; online 2020-07-06]

The European Research Network on Signal Transduction (ERNEST): Toward a Multidimensional Holistic Understanding of G Protein-Coupled Receptor Signaling.

Sommer ME, Selent J, Carlsson J, ..., Waldhoer M, Kolb P

ACS pharmacology & translational science 3 (2) 361-370 [2020-04-10; online 2020-03-31]

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

Jaiteh M, Rodríguez-Espigares I, Selent J, Carlsson J

PLoS Comput Biol 16 (3) e1007680 [2020-03-00; online 2020-03-13]

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

Fleetwood O, Matricon P, Carlsson J, Delemotte L

Biochemistry 59 (7) 880-891 [2020-02-25; online 2020-02-07]

Jens Carlsson Lucie Delemotte SciLifeLab Fellow

Docking Finds GPCR Ligands in Dark Chemical Matter.

Ballante F, Rudling A, Zeifman A, ..., Loza MI, Carlsson J

J Med Chem 63 (2) 613-620 [2020-01-23; online 2020-01-13]

Energy landscapes reveal agonist control of GPCR activation via microswitches

Fleetwood O, Matricon P, Carlsson J, Delemotte L

- - (-) - [2019-05-04; online 2019-05-04]

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

Kennedy AJ, Ballante F, Johansson JR, ..., Nordqvist A, Carlsson J

ACS pharmacology & translational science 1 (2) 119-133 [2018-11-09; online 2018-10-16]

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

Jaiteh M, Zeifman A, Saarinen M, ..., Loza MI, Carlsson J

J Med Chem 61 (12) 5269-5278 [2018-06-28; online 2018-06-15]

Affiliated researcher Jens Carlsson SciLifeLab Fellow

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

Rudling A, Orro A, Carlsson J

J Chem Inf Model 58 (2) 350-361 [2018-02-26; online 2018-02-05]

Affiliated researcher Jens Carlsson SciLifeLab Fellow

Structure-Guided Screening for Functionally Selective D2 Dopamine Receptor Ligands from a Virtual Chemical Library.

Männel B, Jaiteh M, Zeifman A, ..., Gmeiner P, Carlsson J

ACS chemical biology 12 (10) 2652-2661 [2017-10-20; online 2017-09-19]

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

Rudling A, Gustafsson R, Almlöf I, ..., Stenmark P, Carlsson J

J Med Chem 60 (19) 8160-8169 [2017-10-12; online 2017-10-03]

Affiliated researcher Jens Carlsson SciLifeLab Fellow