Jens Carlsson

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]

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]

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]

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]

Fellows programme Jens Carlsson Lucie Delemotte

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]

Year 2020

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]

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]

Fellows programme Jens Carlsson Lucie Delemotte

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]

Year 2019

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]

Year 2018

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]

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]

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 Fellows programme Jens Carlsson

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 Fellows programme Jens Carlsson

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 Fellows programme Jens Carlsson

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 Fellows programme Jens Carlsson

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 Fellows programme Jens Carlsson

Year 2017

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 Fellows programme Jens Carlsson

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 Fellows programme Jens Carlsson

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 Fellows programme Jens Carlsson

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 Fellows programme Jens Carlsson

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 Fellows programme Jens Carlsson

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 Fellows programme Jens Carlsson

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]

Structure-Based Discovery of GPCR Ligands from Crystal Structures and Homology Models

DOI Crossref

Ranganathan A, Rodríguez D, Carlsson J

- - (-) 65-99 [2017-00-00; online 2017-05-25]

Year 2016

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 Fellows programme Jens Carlsson

Year 2015

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 Fellows programme Jens Carlsson

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 Fellows programme Jens Carlsson

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]

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 Fellows programme Jens Carlsson

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 Fellows programme Jens Carlsson

Year 2014

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]

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]

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]

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]

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]

Year 2013

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]

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]

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]

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]

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]

Year 2012

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]

Year 2011

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]

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]

Year 2010

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]

Year 2009

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]

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]

Year 2008

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]

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]

Year 2007

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]

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]

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]

Year 2006

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]

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]

Year 2005

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]

Year 2004

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]