Jens Carlsson

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SciLifeLab Fellow since 2015.

Primary: Shown in the list of current labels.

Year 2022

PubMed DOI Crossref
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]
Jens Carlsson SciLifeLab Fellow
PubMed DOI Crossref
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]
Jens Carlsson SciLifeLab Fellow
PubMed DOI Crossref
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]
Jens Carlsson SciLifeLab Fellow
PubMed DOI Crossref
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]
Jens Carlsson SciLifeLab Fellow
PubMed DOI Crossref
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]
Jens Carlsson SciLifeLab Fellow

Year 2021

PubMed DOI Crossref
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]
Jens Carlsson SciLifeLab Fellow
PubMed DOI Crossref
Structure-Based Virtual Screening for Ligands of G Protein-Coupled Receptors: What Can Molecular Docking Do for You?
Ballante F, Kooistra AJ, Kampen S, de Graaf C, Carlsson J
Pharmacol Rev 73 (4) 527-565 [2021-10-00; online 2021-12-16]
Jens Carlsson SciLifeLab Fellow
PubMed DOI Crossref
A practical guide to large-scale docking.
Bender BJ, Gahbauer S, Luttens A, ..., Irwin JJ, Shoichet BK
Nat Protoc 16 (10) 4799-4832 [2021-10-00; online 2021-09-24]
Jens Carlsson SciLifeLab Fellow
PubMed DOI Crossref
Positive allosteric mechanisms of adenosine A1 receptor-mediated analgesia.
Draper-Joyce CJ, Bhola R, Wang J, ..., Imlach WL, Christopoulos A
Nature 597 (7877) 571-576 [2021-09-00; online 2021-09-08]
Jens Carlsson SciLifeLab Fellow
PubMed DOI Crossref
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]
Jens Carlsson SciLifeLab Fellow
PubMed DOI Crossref
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]
Jens Carlsson SciLifeLab Fellow
PubMed DOI Crossref
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]
Jens Carlsson Lucie Delemotte SciLifeLab Fellow
PubMed DOI Crossref
Ligand design by targeting a binding site water
Matricon P, Suresh RR, Gao ZG, ..., Jacobson KA, Carlsson J
Chem Sci 12 (3) 960-968 [2021-00-00; online 2021-00-00]
Jens Carlsson SciLifeLab Fellow

Year 2020

PubMed DOI Crossref
GPCRmd uncovers the dynamics of the 3D-GPCRome.
Rodríguez-Espigares I, Torrens-Fontanals M, Tiemann JKS, ..., Guixà-González R, Selent J
Nat. Methods 17 (8) 777-787 [2020-08-00; online 2020-07-13]
Jens Carlsson SciLifeLab Fellow
PubMed DOI Crossref
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]
Jens Carlsson SciLifeLab Fellow
PubMed DOI Crossref
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]
Jens Carlsson SciLifeLab Fellow
PubMed DOI Crossref
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
PubMed DOI Crossref
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]
Jens Carlsson SciLifeLab Fellow

Year 2019

PubMed DOI Crossref
A conserved molecular switch in Class F receptors regulates receptor activation and pathway selection.
Wright SC, Kozielewicz P, Kowalski-Jahn M, ..., Carlsson J, Schulte G
Nat Commun 10 (1) 667 [2019-02-08; online 2019-02-08]
Jens Carlsson SciLifeLab Fellow

Year 2018

PubMed DOI Crossref
FZD5 is a Gαq-coupled receptor that exhibits the functional hallmarks of prototypical GPCRs.
Wright SC, Cañizal MCA, Benkel T, ..., Schulte G, Hoffmann C
Sci Signal 11 (559) eaar5536 [2018-12-04; online 2018-12-04]
Jens Carlsson SciLifeLab Fellow
PubMed DOI Crossref
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]
Jens Carlsson SciLifeLab Fellow
PubMed DOI Crossref
Mapping the Interface of a GPCR Dimer: A Structural Model of the A2A Adenosine and D2 Dopamine Receptor Heteromer.
Borroto-Escuela DO, Rodriguez D, Romero-Fernandez W, ..., Fuxe K, Carlsson J
Front. Pharmacol. 9 (-) 829 [2018-08-30; online 2018-08-30]
Affiliated researcher Jens Carlsson SciLifeLab Fellow
PubMed DOI Crossref
Scavenging of superoxide by a membrane-bound superoxide oxidase.
Lundgren CAK, Sjöstrand D, Biner O, ..., von Ballmoos C, Högbom M
Nat. Chem. Biol. 14 (8) 788-793 [2018-08-00; online 2018-06-18]
Affiliated researcher Jens Carlsson SciLifeLab Fellow
PubMed DOI Crossref
Disruption of A2AR-D2R Heteroreceptor Complexes After A2AR Transmembrane 5 Peptide Administration Enhances Cocaine Self-Administration in Rats.
Borroto-Escuela DO, Wydra K, Li X, ..., Filip M, Fuxe K
Mol. Neurobiol. 55 (8) 7038-7048 [2018-08-00; online 2018-01-30]
Affiliated researcher Jens Carlsson SciLifeLab Fellow
PubMed DOI Crossref
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
PubMed DOI Crossref
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

Year 2017

PubMed DOI Crossref
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]
Affiliated researcher Jens Carlsson SciLifeLab Fellow
PubMed DOI Crossref
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
PubMed DOI Crossref
The tyrosine Y2502.39 in Frizzled 4 defines a conserved motif important for structural integrity of the receptor and recruitment of Disheveled.
Strakova K, Matricon P, Yokota C, ..., Bryja V, Schulte G
Cell. Signal. 38 (-) 85-96 [2017-10-00; online 2017-06-29]
Affiliated researcher Jens Carlsson SciLifeLab Fellow
PubMed DOI Crossref
Agonist-induced dimer dissociation as a macromolecular step in G protein-coupled receptor signaling.
Petersen J, Wright SC, Rodríguez D, ..., Carlsson J, Schulte G
Nat Commun 8 (1) 226 [2017-08-09; online 2017-08-09]
Affiliated researcher Jens Carlsson SciLifeLab Fellow
PubMed DOI Crossref
Fragment optimization for GPCRs by molecular dynamics free energy calculations: Probing druggable subpockets of the A 2A adenosine receptor binding site.
Matricon P, Ranganathan A, Warnick E, ..., Jacobson KA, Carlsson J
Sci Rep 7 (1) 6398 [2017-07-25; online 2017-07-25]
Affiliated researcher Jens Carlsson SciLifeLab Fellow
PubMed DOI Crossref
Ligand Discovery for a Peptide-Binding GPCR by Structure-Based Screening of Fragment- and Lead-Like Chemical Libraries.
Ranganathan A, Heine P, Rudling A, ..., Kummer L, Carlsson J
ACS chemical biology 12 (3) 735-745 [2017-03-17; online 2017-01-24]
Affiliated researcher Jens Carlsson SciLifeLab Fellow
PubMed DOI Crossref
Understanding the Role of GPCR Heteroreceptor Complexes in Modulating the Brain Networks in Health and Disease.
Borroto-Escuela DO, Carlsson J, Ambrogini P, ..., Diaz-Cabiale Z, Fuxe K
Front. Cell. Neurosci. 11 (-) 37 [2017-02-21; online 2017-02-21]
Jens Carlsson SciLifeLab Fellow
DOI Crossref
Structure-Based Discovery of GPCR Ligands from Crystal Structures and Homology Models
Ranganathan A, Rodríguez D, Carlsson J
- - (-) 65-99 [2017-00-00; online 2017-05-25]
Jens Carlsson SciLifeLab Fellow

Year 2016

PubMed DOI Crossref
Structure-Based Screening of Uncharted Chemical Space for Atypical Adenosine Receptor Agonists.
Rodríguez D, Chakraborty S, Warnick E, ..., Jacobson KA, Carlsson J
ACS chemical biology 11 (10) 2763-2772 [2016-10-21; online 2016-08-22]
Affiliated researcher Jens Carlsson SciLifeLab Fellow

Year 2015

PubMed DOI Crossref
Fragment-Based Discovery of Subtype-Selective Adenosine Receptor Ligands from Homology Models.
Ranganathan A, Stoddart LA, Hill SJ, Carlsson J
J Med Chem 58 (24) 9578-9590 [2015-12-24; online 2015-12-08]
Affiliated researcher Jens Carlsson SciLifeLab Fellow
PubMed DOI Crossref
Discovery of GPCR Ligands by Molecular Docking Screening: Novel Opportunities Provided by Crystal Structures.
Rodríguez D, Ranganathan A, Carlsson J
CTMC 15 (24) 2484-2503 [2015-07-02; online 2015-07-02]
Affiliated researcher Jens Carlsson SciLifeLab Fellow
PubMed DOI Crossref
Two steps forward, one step back: successes and failures in structure-based discovery of GPCR ligands.
Carlsson J
Springerplus 4 (Suppl 1) L5 [2015-06-12; online 2015-06-12]
Jens Carlsson SciLifeLab Fellow
PubMed DOI Crossref
Molecular docking screening using agonist-bound GPCR structures: probing the A2A adenosine receptor.
Rodríguez D, Gao ZG, Moss SM, Jacobson KA, Carlsson J
J Chem Inf Model 55 (3) 550-563 [2015-03-23; online 2015-02-13]
Affiliated researcher Jens Carlsson SciLifeLab Fellow
DOI Crossref
Discovery of trace amine-associated receptor 1 ligands by molecular docking screening against a homology model
Lam VM, Rodríguez D, Zhang T, ..., Carlsson J, Salahpour A
Med. Chem. Commun. 6 (12) 2216-2223 [2015-00-00; online 2015-00-00]
Affiliated researcher Jens Carlsson SciLifeLab Fellow

Year 2014

PubMed DOI Crossref
Insights into the Role of Asp79(2.50) in β2 Adrenergic Receptor Activation from Molecular Dynamics Simulations
Ranganathan A, Dror RO, Carlsson J
Biochemistry 53 (46) 7283-7296 [2014-11-25; online 2014-11-12]
Affiliated researcher Jens Carlsson SciLifeLab Fellow
PubMed DOI Crossref
Preferential activation by galanin 1–15 fragment of the GalR1 protomer of a GalR1–GalR2 heteroreceptor complex
Borroto-Escuela DO, Narvaez M, Di Palma M, ..., Díaz-Cabiale Z, Fuxe K
Biochemical and Biophysical Research Communications 452 (3) 347-353 [2014-09-00; online 2014-09-00]
Jens Carlsson SciLifeLab Fellow
PubMed DOI Crossref
Structure-Based Discovery of Selective Serotonin 5-HT 1B Receptor Ligands
Rodríguez D, Brea J, Loza MI, Carlsson J
Structure 22 (8) 1140-1151 [2014-08-00; online 2014-08-00]
Affiliated researcher Jens Carlsson SciLifeLab Fellow
PubMed DOI Crossref
Advances in GPCR Modeling Evaluated by the GPCR Dock 2013 Assessment: Meeting New Challenges
Kufareva I, Katritch V, Stevens RC, Abagyan R
Structure 22 (8) 1120-1139 [2014-08-00; online 2014-08-00]
Jens Carlsson SciLifeLab Fellow
PubMed DOI Crossref
Strategies for Improved Modeling of GPCR-Drug Complexes: Blind Predictions of Serotonin Receptors Bound to Ergotamine
Rodríguez D, Ranganathan A, Carlsson J
J. Chem. Inf. Model. 54 (7) 2004-2021 [2014-07-28; online 2014-07-17]
Affiliated researcher Jens Carlsson SciLifeLab Fellow

Year 2013

PubMed DOI Crossref
Functional Validation of Virtual Screening for Novel Agents with General Anesthetic Action at Ligand-Gated Ion Channels
Heusser SA, Howard RJ, Borghese CM, ..., Carlsson J, Harris RA
Molecular Pharmacology 84 (5) 670-678 [2013-11-01; online 2013-08-15]
Affiliated researcher Jens Carlsson SciLifeLab Fellow
PubMed DOI Crossref
Complementarity between in Silico and Biophysical Screening Approaches in Fragment-Based Lead Discovery against the A2A Adenosine Receptor
Chen D, Ranganathan A, IJzerman AP, Siegal G, Carlsson J
J. Chem. Inf. Model. 53 (10) 2701-2714 [2013-10-28; online 2013-09-18]
Affiliated researcher Jens Carlsson SciLifeLab Fellow
PubMed DOI Crossref
Structure-based Discovery of Antagonists of Nuclear Receptor LRH-1
Benod C, Carlsson J, Uthayaruban R, ..., Sablin EP, Fletterick RJ
J. Biol. Chem. 288 (27) 19830-19844 [2013-07-05; online 2013-05-10]
Jens Carlsson SciLifeLab Fellow
PubMed DOI Crossref
Role of aspartate 132 at the orifice of a proton pathway in cytochrome c oxidase
Johansson AL, Hogbom M, Carlsson J, Gennis RB, Brzezinski P
Proceedings of the National Academy of Sciences 110 (22) 8912-8917 [2013-05-28; online 2013-05-14]
Jens Carlsson SciLifeLab Fellow
PubMed DOI Crossref
Proton Uptake and pKa Changes in the Uncoupled Asn139Cys Variant of Cytochrome c Oxidase
Johansson AL, Carlsson J, Högbom M, ..., Gennis RB, Brzezinski P
Biochemistry 52 (5) 827-836 [2013-02-05; online 2013-01-25]
Jens Carlsson SciLifeLab Fellow

Year 2012

PubMed DOI Crossref
Structure–Activity Relationships and Molecular Modeling of 1,2,4-Triazoles as Adenosine Receptor Antagonists
Carlsson J, Tosh DK, Phan K, Gao ZG, Jacobson KA
ACS Med. Chem. Lett. 3 (9) 715-720 [2012-09-13; online 2012-08-07]
Jens Carlsson SciLifeLab Fellow

Year 2011

PubMed DOI Crossref
Ligand discovery from a dopamine D3 receptor homology model and crystal structure
Carlsson J, Coleman RG, Setola V, ..., Roth BL, Shoichet BK
Nat Chem Biol 7 (11) 769-778 [2011-11-00; online 2011-09-18]
Jens Carlsson SciLifeLab Fellow
PubMed DOI Crossref
Status of GPCR Modeling and Docking as Reflected by Community-wide GPCR Dock 2010 Assessment
Kufareva I, Rueda M, Katritch V, Stevens RC, Abagyan R
Structure 19 (8) 1108-1126 [2011-08-00; online 2011-08-00]
Jens Carlsson SciLifeLab Fellow

Year 2010

PubMed DOI Crossref
Structure-Based Discovery of A2A Adenosine Receptor Ligands
Carlsson J, Yoo L, Gao ZG, ..., Shoichet BK, Jacobson KA
J. Med. Chem. 53 (9) 3748-3755 [2010-05-13; online 2010-05-13]
Jens Carlsson SciLifeLab Fellow

Year 2009

PubMed DOI Crossref
Absolute hydration entropies of alkali metal ions from molecular dynamics simulations.
Carlsson J, Aqvist J
J. Phys. Chem. B 113 (30) 10255-10260 [2009-07-30; online 2009-07-08]
Jens Carlsson SciLifeLab Fellow
PubMed DOI Crossref
Charges for Large Scale Binding Free Energy Calculations with the Linear Interaction Energy Method.
Wallin G, Nervall M, Carlsson J, Åqvist J
J. Chem. Theory Comput. 5 (2) 380-395 [2009-02-10; online 2009-02-10]
Jens Carlsson SciLifeLab Fellow

Year 2008

PubMed DOI Crossref
Predicting binding modes from free energy calculations.
Nervall M, Hanspers P, Carlsson J, Boukharta L, Aqvist J
J. Med. Chem. 51 (9) 2657-2667 [2008-05-08; online 2008-04-12]
Jens Carlsson SciLifeLab Fellow
PubMed DOI Crossref
Combining docking, molecular dynamics and the linear interaction energy method to predict binding modes and affinities for non-nucleoside inhibitors to HIV-1 reverse transcriptase.
Carlsson J, Boukharta L, Aqvist J
J. Med. Chem. 51 (9) 2648-2656 [2008-05-08; online 2008-04-12]
Jens Carlsson SciLifeLab Fellow

Year 2007

PubMed DOI Crossref
Improving the Accuracy of the Linear Interaction Energy Method for Solvation Free Energies.
Almlöf M, Carlsson J, Åqvist J
J. Chem. Theory Comput. 3 (6) 2162-2175 [2007-11-00; online 2007-11-01]
Jens Carlsson SciLifeLab Fellow
PubMed DOI Crossref
Structures of Mycobacterium tuberculosis 1-deoxy-D-xylulose-5-phosphate reductoisomerase provide new insights into catalysis.
Henriksson LM, Unge T, Carlsson J, ..., Mowbray SL, Jones TA
J. Biol. Chem. 282 (27) 19905-19916 [2007-07-06; online 2007-05-09]
Jens Carlsson SciLifeLab Fellow
PubMed DOI Crossref
Active site of epoxide hydrolases revisited: a noncanonical residue in potato StEH1 promotes both formation and breakdown of the alkylenzyme intermediate.
Thomaeus A, Carlsson J, Aqvist J, Widersten M
Biochemistry 46 (9) 2466-2479 [2007-03-06; online 2007-02-07]
Jens Carlsson SciLifeLab Fellow

Year 2006

PubMed DOI Crossref
Calculations of solute and solvent entropies from molecular dynamics simulations.
Carlsson J, Aqvist J
Phys Chem Chem Phys 8 (46) 5385-5395 [2006-12-14; online 2006-09-08]
Jens Carlsson SciLifeLab Fellow
PubMed DOI Crossref
Continuum solvation models in the linear interaction energy method.
Carlsson J, Andér M, Nervall M, Aqvist J
J. Phys. Chem. B 110 (24) 12034-12041 [2006-06-22; online 2006-06-28]
Jens Carlsson SciLifeLab Fellow

Year 2005

PubMed DOI Crossref
Absolute and relative entropies from computer simulation with applications to ligand binding.
Carlsson J, Aqvist J
J. Phys. Chem. B 109 (13) 6448-6456 [2005-04-07; online 2006-07-21]
Jens Carlsson SciLifeLab Fellow

Year 2004

PubMed DOI Crossref
Proton binding to proteins: pK(a) calculations with explicit and implicit solvent models.
Simonson T, Carlsson J, Case DA
J. Am. Chem. Soc. 126 (13) 4167-4180 [2004-04-07; online 2004-04-01]
Jens Carlsson SciLifeLab Fellow

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Publications 9.1.3