Jens Carlsson (82 publications)

PubMed DOI Crossref

Ultra-large virtual screening unveils potent agonists of the neuromodulatory orphan receptor GPR139.

Cabeza de Vaca I, Trapkov B, Shen L, ..., Hauser AS, Carlsson J

Nat Commun 17 (1) 129 [2025-12-09; online 2025-12-09]

Jens Carlsson SciLifeLab Fellow

PubMed DOI Crossref

GRK-biased adrenergic agonists for the treatment of type 2 diabetes and obesity.

Motso A, Pelcman B, Kalinovich A, ..., Wright SC, Bengtsson T

Cell 188 (19) 5142-5156.e23 [2025-09-18; online 2025-06-23]

Jens Carlsson SciLifeLab Fellow

PubMed DOI Crossref

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]

Jens Carlsson SciLifeLab Fellow

PubMed DOI Crossref

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]

Jens Carlsson SciLifeLab Fellow

DOI Crossref

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]

Jens Carlsson Lucie Delemotte SciLifeLab Fellow

DOI Crossref

Computational design of constitutively active mutants of Dopamine D2 receptor inspired by ligand-independent activation mechanisms

Chen Y, Saarinen M, Naraine A, ..., Svenningsson P, Delemotte L

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

Jens Carlsson Lucie Delemotte SciLifeLab Fellow

PubMed DOI Crossref

Rapid traversal of vast chemical space using machine learning-guided docking screens.

Luttens A, Cabeza de Vaca I, Sparring L, ..., Norinder U, Carlsson J

Nat Comput Sci 5 (4) 301-312 [2025-04-00; online 2025-03-13]

Andreas Luttens DDLS Fellow Jens Carlsson SciLifeLab Fellow

PubMed DOI Crossref

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]

Jens Carlsson SciLifeLab Fellow

PubMed DOI Crossref

Virtual fragment screening for DNA repair inhibitors in vast chemical space.

Luttens A, Vo DD, Scaletti ER, ..., Helleday T, Carlsson J

Nat Commun 16 (1) 1741 [2025-02-18; online 2025-02-18]

Andreas Luttens DDLS Fellow Jens Carlsson SciLifeLab Fellow

PubMed DOI Crossref

AlphaFold accelerated discovery of psychotropic agonists targeting the trace amine-associated receptor 1.

Díaz-Holguín A, Saarinen M, Vo DD, ..., Carlsson J, Svenningsson P

Sci Adv 10 (32) eadn1524 [2024-08-09; online 2024-08-07]

Jens Carlsson SciLifeLab Fellow

PubMed DOI Crossref

Structure-based virtual screening of vast chemical space as a starting point for drug discovery.

Carlsson J, Luttens A

Curr. Opin. Struct. Biol. 87 (-) 102829 [2024-08-00; online 2024-06-06]

Andreas Luttens DDLS Fellow Jens Carlsson SciLifeLab Fellow

PubMed DOI Crossref

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]

Jens Carlsson SciLifeLab Fellow

PubMed DOI Crossref

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]

Andreas Luttens DDLS Fellow Jens Carlsson SciLifeLab Fellow

PubMed DOI Crossref

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]

Jens Carlsson SciLifeLab Fellow

PubMed DOI Crossref

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]

Andreas Luttens DDLS Fellow Jens Carlsson Lucie Delemotte SciLifeLab Fellow

DOI Crossref

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]

Andreas Luttens DDLS Fellow Jens Carlsson Lucie Delemotte SciLifeLab Fellow

PubMed DOI Crossref

Development and Characterization of Novel Selective, Non-Basic Dopamine D2 Receptor Antagonists for the Treatment of Schizophrenia.

Stępnicki P, Wośko S, Bartyzel A, ..., Castro M, Kaczor AA

Molecules 28 (10) - [2023-05-20; online 2023-05-20]

Jens Carlsson SciLifeLab Fellow

DOI Crossref

Rapid Traversal of Ultralarge Chemical Space using Machine Learning Guided Docking Screens

Luttens A, Cabeza de Vaca I, Sparring L, Norinder U, Carlsson J

- - (-) - [2023-05-10; online 2023-05-10]

Andreas Luttens DDLS Fellow Jens Carlsson SciLifeLab Fellow

DOI Crossref

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]

Jens Carlsson SciLifeLab Fellow

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]

Andreas Luttens DDLS Fellow 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]

Andreas Luttens DDLS Fellow Jens Carlsson SciLifeLab Fellow

PubMed DOI Crossref

Publisher Correction: A practical guide to large-scale docking.

Bender BJ, Gahbauer S, Luttens A, ..., Irwin JJ, Shoichet BK

Nat Protoc 17 (1) 177 [2022-01-00; online 2021-12-11]

Andreas Luttens DDLS Fellow Jens Carlsson SciLifeLab Fellow

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]

Andreas Luttens DDLS Fellow 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

DOI Crossref

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]

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

DOI Crossref

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]

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 [2020-11-19; online 2020-11-19]

Jens Carlsson SciLifeLab Fellow

DOI Crossref

Docking finds GPCR ligands in dark chemical matter

Rudling A, Luttens A, Kihlberg J, ..., Brea J, Zeifman A

- - (-) - [2020-10-31; online 2020-10-31]

Andreas Luttens DDLS Fellow Jens Carlsson SciLifeLab Fellow

PubMed DOI Crossref

Publisher Correction: 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) 861-862 [2020-08-00; online 2020-07-25]

Jens Carlsson SciLifeLab Fellow

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

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

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

Jens Carlsson Lucie Delemotte 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]

Andreas Luttens DDLS Fellow Jens Carlsson SciLifeLab Fellow

DOI Crossref

GPCRmd uncovers the dynamics of the 3D-GPCRome

Rodríguez-Espigares I, Torrens-Fontanals M, Tiemann JKS, ..., Guixà-González R, Selent J

bioRxiv - (-) - [2019-11-13; online 2019-11-13]

Jens Carlsson SciLifeLab Fellow

DOI Crossref

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]

Jens Carlsson Lucie Delemotte SciLifeLab Fellow

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

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

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

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

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

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 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

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

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

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

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

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

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

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

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

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

Jens Carlsson

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