Jens Carlsson - Publications

Institute for cell and molecular biology Uppsala University, Uppsala, Uppsala län, Sweden 

55 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2022 Luttens A, Gullberg H, Abdurakhmanov E, Vo DD, Akaberi D, Talibov VO, Nekhotiaeva N, Vangeel L, De Jonghe S, Jochmans D, Krambrich J, Tas A, Lundgren B, Gravenfors Y, Craig AJ, ... ... Carlsson J, et al. Ultralarge Virtual Screening Identifies SARS-CoV-2 Main Protease Inhibitors with Broad-Spectrum Activity against Coronaviruses. Journal of the American Chemical Society. 144: 2905-2920. PMID 35142215 DOI: 10.1021/jacs.1c08402  0.768
2022 Begnini F, Geschwindner S, Johansson P, Wissler L, Lewis RJ, Danelius E, Luttens A, Matricon P, Carlsson J, Lenders S, König B, Friedel A, Sjö P, Schiesser S, Kihlberg J. Importance of Binding Site Hydration and Flexibility Revealed When Optimizing a Macrocyclic Inhibitor of the Keap1-Nrf2 Protein-Protein Interaction. Journal of Medicinal Chemistry. PMID 35108001 DOI: 10.1021/acs.jmedchem.1c01975  0.746
2021 Ballante F, Kooistra AJ, Kampen S, de Graaf C, Carlsson J. Structure-Based Virtual Screening for Ligands of G Protein-Coupled Receptors: What Can Molecular Docking Do for You? Pharmacological Reviews. 73: 527-565. PMID 34907092 DOI: 10.1124/pharmrev.120.000246  0.484
2021 Bender BJ, Gahbauer S, Luttens A, Lyu J, Webb CM, Stein RM, Fink EA, Balius TE, Carlsson J, Irwin JJ, Shoichet BK. Publisher Correction: A practical guide to large-scale docking. Nature Protocols. PMID 34887579 DOI: 10.1038/s41596-021-00650-x  0.675
2021 Matricon P, Vo DD, Gao ZG, Kihlberg J, Jacobson KA, Carlsson J. Fragment-based design of selective GPCR ligands guided by free energy simulations. Chemical Communications (Cambridge, England). PMID 34734588 DOI: 10.1039/d1cc03202j  0.522
2021 Bender BJ, Gahbauer S, Luttens A, Lyu J, Webb CM, Stein RM, Fink EA, Balius TE, Carlsson J, Irwin JJ, Shoichet BK. A practical guide to large-scale docking. Nature Protocols. PMID 34561691 DOI: 10.1038/s41596-021-00597-z  0.733
2021 Kapla J, Rodríguez-Espigares I, Ballante F, Selent J, Carlsson J. Can molecular dynamics simulations improve the structural accuracy and virtual screening performance of GPCR models? Plos Computational Biology. 17: e1008936. PMID 33983933 DOI: 10.1371/journal.pcbi.1008936  0.767
2021 Kampen S, Duc Vo D, Zhang X, Panel N, Yang Y, Jaiteh M, Matricon P, Svenningsson P, Brea J, Loza MI, Kihlberg J, Carlsson J. Structure-guided Design of G Protein-coupled Receptor Polypharmacology. Angewandte Chemie (International Ed. in English). PMID 33904641 DOI: 10.1002/anie.202101478  0.432
2021 Fleetwood O, Carlsson J, Delemotte L. Identification of ligand-specific G-protein coupled receptor states and prediction of downstream efficacy via data-driven modeling. Elife. 10. PMID 33506760 DOI: 10.7554/eLife.60715  0.343
2021 Matricon P, Suresh RR, Gao Z, Panel N, Jacobson KA, Carlsson J. Ligand design by targeting a binding site water Chemical Science. 12: 960-968. DOI: 10.1039/d0sc04938g  0.425
2020 Matricon P, Suresh RR, Gao ZG, Panel N, Jacobson KA, Carlsson J. Ligand design by targeting a binding site water. Chemical Science. 12: 960-968. PMID 34163862 DOI: 10.1039/d0sc04938g  0.49
2020 Rodríguez-Espigares I, Torrens-Fontanals M, Tiemann JKS, Aranda-García D, Ramírez-Anguita JM, Stepniewski TM, Worp N, Varela-Rial A, Morales-Pastor A, Medel-Lacruz B, Pándy-Szekeres G, Mayol E, Giorgino T, Carlsson J, Deupi X, et al. Publisher Correction: GPCRmd uncovers the dynamics of the 3D-GPCRome. Nature Methods. PMID 32704182 DOI: 10.1038/S41592-020-0928-3  0.583
2020 Rodríguez-Espigares I, Torrens-Fontanals M, Tiemann JKS, Aranda-García D, Ramírez-Anguita JM, Stepniewski TM, Worp N, Varela-Rial A, Morales-Pastor A, Medel-Lacruz B, Pándy-Szekeres G, Mayol E, Giorgino T, Carlsson J, Deupi X, et al. GPCRmd uncovers the dynamics of the 3D-GPCRome. Nature Methods. PMID 32661425 DOI: 10.1038/S41592-020-0884-Y  0.662
2020 Jacobson KA, Gao ZG, Matricon P, Eddy MT, Carlsson J. A adenosine receptor antagonists: From caffeine to selective non-xanthines. British Journal of Pharmacology. PMID 32424811 DOI: 10.1111/Bph.15103  0.507
2020 Sommer ME, Selent J, Carlsson J, De Graaf C, Gloriam DE, Keseru GM, Kosloff M, Mordalski S, Rizk A, Rosenkilde MM, Sotelo E, Tiemann JKS, Tobin A, Vardjan N, Waldhoer M, et al. The European Research Network on Signal Transduction (ERNEST): Toward a Multidimensional Holistic Understanding of G Protein-Coupled Receptor Signaling. Acs Pharmacology & Translational Science. 3: 361-370. PMID 32296774 DOI: 10.1021/acsptsci.0c00024  0.652
2020 Jaiteh M, Rodríguez-Espigares I, Selent J, Carlsson J. Performance of virtual screening against GPCR homology models: Impact of template selection and treatment of binding site plasticity. Plos Computational Biology. 16: e1007680. PMID 32168319 DOI: 10.1371/Journal.Pcbi.1007680  0.528
2020 Fleetwood O, Matricon P, Carlsson J, Delemotte L. Energy Landscapes Reveal Agonist Control of G Protein-Coupled Receptor Activation via Microswitches. Biochemistry. PMID 31999436 DOI: 10.1021/Acs.Biochem.9B00842  0.44
2019 Ballante F, Rudling A, Zeifman A, Luttens A, Vo DD, Irwin JJ, Kihlberg J, Brea JM, Loza MI, Carlsson J. Docking finds GPCR ligands in dark chemical matter. Journal of Medicinal Chemistry. PMID 31846328 DOI: 10.1021/Acs.Jmedchem.9B01560  0.746
2019 Wright SC, Kozielewicz P, Kowalski-Jahn M, Petersen J, Bowin CF, Slodkowicz G, Marti-Solano M, Rodríguez D, Hot B, Okashah N, Strakova K, Valnohova J, Babu MM, Lambert NA, Carlsson J, et al. A conserved molecular switch in Class F receptors regulates receptor activation and pathway selection. Nature Communications. 10: 667. PMID 30737406 DOI: 10.1038/S41467-019-08630-2  0.391
2018 Kennedy AJ, Ballante F, Johansson JR, Milligan G, Sundström L, Nordqvist A, Carlsson J. Structural Characterization of Agonist Binding to Protease-Activated Receptor 2 through Mutagenesis and Computational Modeling. Acs Pharmacology & Translational Science. 1: 119-133. PMID 32219208 DOI: 10.1021/acsptsci.8b00019  0.756
2018 Wright SC, Cañizal MCA, Benkel T, Simon K, Le Gouill C, Matricon P, Namkung Y, Lukasheva V, König GM, Laporte SA, Carlsson J, Kostenis E, Bouvier M, Schulte G, Hoffmann C. FZD is a Gα-coupled receptor that exhibits the functional hallmarks of prototypical GPCRs. Science Signaling. 11. PMID 30514810 DOI: 10.1126/Scisignal.Aar5536  0.393
2018 Borroto-Escuela DO, Rodriguez D, Romero-Fernandez W, Kapla J, Jaiteh M, Ranganathan A, Lazarova T, Fuxe K, Carlsson J. Mapping the Interface of a GPCR Dimer: A Structural Model of the A Adenosine and D Dopamine Receptor Heteromer. Frontiers in Pharmacology. 9: 829. PMID 30214407 DOI: 10.3389/Fphar.2018.00829  0.421
2018 Jaiteh M, Zeifman A, Saarinen M, Svenningsson P, Brea JM, Loza MI, Carlsson J. Docking screens for dual inhibitors of disparate drug targets for Parkinson's disease. Journal of Medicinal Chemistry. PMID 29792714 DOI: 10.1021/Acs.Jmedchem.8B00204  0.537
2018 Rudling A, Orro A, Carlsson J. Prediction of Ordered Water Molecules in Protein Binding Sites from Molecular Dynamics Simulations: The Impact of Ligand Binding on Hydration Networks. Journal of Chemical Information and Modeling. 58: 350-361. PMID 29308882 DOI: 10.1021/Acs.Jcim.7B00520  0.427
2017 Rudling A, Gustafsson R, Almlöf I, Homan EJ, Scobie M, Warpman Berglund U, Helleday T, Stenmark P, Carlsson J. Fragment-based discovery and optimization of enzyme inhibitors by docking of commercial chemical space. Journal of Medicinal Chemistry. PMID 28929756 DOI: 10.1021/Acs.Jmedchem.7B01006  0.5
2017 Männel B, Jaiteh M, Zeifman A, Randakova A, Möller D, Hübner H, Gmeiner P, Carlsson J. Structure-Guided Screening for Functionally Selective DDopamine Receptor Ligands from a Virtual Chemical Library. Acs Chemical Biology. 12: 2652-2661. PMID 28846380 DOI: 10.1021/Acschembio.7B00493  0.53
2017 Petersen J, Wright SC, Rodríguez D, Matricon P, Lahav N, Vromen A, Friedler A, Strömqvist J, Wennmalm S, Carlsson J, Schulte G. Agonist-induced dimer dissociation as a macromolecular step in G protein-coupled receptor signaling. Nature Communications. 8: 226. PMID 28790300 DOI: 10.1038/S41467-017-00253-9  0.383
2017 Matricon P, Ranganathan A, Warnick E, Gao ZG, Rudling A, Lambertucci C, Marucci G, Ezzati A, Jaiteh M, Dal Ben D, Jacobson KA, Carlsson J. Fragment optimization for GPCRs by molecular dynamics free energy calculations: Probing druggable subpockets of the A 2A adenosine receptor binding site. Scientific Reports. 7: 6398. PMID 28743961 DOI: 10.1038/S41598-017-04905-0  0.578
2017 Strakova K, Matricon P, Yokota C, Arthofer E, Bernatik O, Rodriguez D, Arenas E, Carlsson J, Bryja V, Schulte G. The tyrosine Y250(2.39) in Frizzled 4 defines a conserved motif important for structural integrity of the receptor and recruitment of Disheveled. Cellular Signalling. PMID 28668722 DOI: 10.1016/J.Cellsig.2017.06.018  0.325
2017 Borroto-Escuela DO, Carlsson J, Ambrogini P, Narváez M, Wydra K, Tarakanov AO, Li X, Millón C, Ferraro L, Cuppini R, Tanganelli S, Liu F, Filip M, Diaz-Cabiale Z, Fuxe K. Understanding the Role of GPCR Heteroreceptor Complexes in Modulating the Brain Networks in Health and Disease. Frontiers in Cellular Neuroscience. 11: 37. PMID 28270751 DOI: 10.3389/Fncel.2017.00037  0.316
2016 Ranganathan A, Heine P, Rudling A, Plückthun A, Kummer L, Carlsson J. Ligand discovery for a peptide-binding GPCR by structure-based screening of fragment- and lead-like chemical libraries. Acs Chemical Biology. PMID 28032980 DOI: 10.1021/Acschembio.6B00646  0.526
2016 Rodriguez D, Chakraborty S, Warnick E, Crane S, Gao ZG, O'Connor RD, Jacobson KA, Carlsson J. Structure-based screening of unchartered chemical space for atypical adenosine receptor agonists. Acs Chemical Biology. PMID 27439119 DOI: 10.1021/Acschembio.6B00357  0.632
2015 Carlsson J. Two steps forward, one step back: successes and failures in structure-based discovery of GPCR ligands. Springerplus. 4: L5. PMID 27386212 DOI: 10.1186/2193-1801-4-S1-L5  0.541
2015 Ranganathan A, Stoddart LA, Hill SJ, Carlsson J. Fragment-based discovery of subtype selective adenosine receptor ligands from homology models. Journal of Medicinal Chemistry. PMID 26592528 DOI: 10.1021/Acs.Jmedchem.5B01120  0.543
2015 Rodríguez D, Ranganathan A, Carlsson J. Discovery of GPCR Ligands by Molecular Docking Screening: Novel Opportunities Provided by Crystal Structures. Current Topics in Medicinal Chemistry. 15: 2484-503. PMID 26126906 DOI: 10.2174/1568026615666150701112853  0.547
2015 Rodríguez D, Gao ZG, Moss SM, Jacobson KA, Carlsson J. Molecular docking screening using agonist-bound GPCR structures: probing the A2A adenosine receptor. Journal of Chemical Information and Modeling. 55: 550-63. PMID 25625646 DOI: 10.1021/Ci500639G  0.649
2015 Lam VM, Rodríguez D, Zhang T, Koh EJ, Carlsson J, Salahpour A. Discovery of trace amine-associated receptor 1 ligands by molecular docking screening against a homology model Medchemcomm. 6: 2216-2223. DOI: 10.1039/C5Md00400D  0.535
2014 Ranganathan A, Dror RO, Carlsson J. Insights into the role of Asp79(2.50) in β2 adrenergic receptor activation from molecular dynamics simulations. Biochemistry. 53: 7283-96. PMID 25347607 DOI: 10.1021/Bi5008723  0.415
2014 Borroto-Escuela DO, Narvaez M, Di Palma M, Calvo F, Rodriguez D, Millon C, Carlsson J, Agnati LF, Garriga P, Díaz-Cabiale Z, Fuxe K. Preferential activation by galanin 1-15 fragment of the GalR1 protomer of a GalR1-GalR2 heteroreceptor complex. Biochemical and Biophysical Research Communications. 452: 347-53. PMID 25152404 DOI: 10.1016/J.Bbrc.2014.08.061  0.353
2014 Rodríguez D, Brea J, Loza MI, Carlsson J. Structure-based discovery of selective serotonin 5-HT(1B) receptor ligands. Structure (London, England : 1993). 22: 1140-51. PMID 25043551 DOI: 10.1016/J.Str.2014.05.017  0.495
2014 Rodríguez D, Ranganathan A, Carlsson J. Strategies for improved modeling of GPCR-drug complexes: blind predictions of serotonin receptors bound to ergotamine. Journal of Chemical Information and Modeling. 54: 2004-21. PMID 25030302 DOI: 10.1021/Ci5002235  0.5
2013 Chen D, Ranganathan A, IJzerman AP, Siegal G, Carlsson J. Complementarity between in silico and biophysical screening approaches in fragment-based lead discovery against the A(2A) adenosine receptor. Journal of Chemical Information and Modeling. 53: 2701-14. PMID 23971943 DOI: 10.1021/Ci4003156  0.496
2013 Heusser SA, Howard RJ, Borghese CM, Cullins MA, Broemstrup T, Lee US, Lindahl E, Carlsson J, Harris RA. Functional validation of virtual screening for novel agents with general anesthetic action at ligand-gated ion channels. Molecular Pharmacology. 84: 670-8. PMID 23950219 DOI: 10.1124/Mol.113.087692  0.46
2013 Benod C, Carlsson J, Uthayaruban R, Hwang P, Irwin JJ, Doak AK, Shoichet BK, Sablin EP, Fletterick RJ. Structure-based discovery of antagonists of nuclear receptor LRH-1. The Journal of Biological Chemistry. 288: 19830-44. PMID 23667258 DOI: 10.1074/Jbc.M112.411686  0.627
2012 Carlsson J, Tosh DK, Phan K, Gao ZG, Jacobson KA. Structure-activity relationships and molecular modeling of 1,2,4-triazoles as adenosine receptor antagonists. Acs Medicinal Chemistry Letters. 3: 715-720. PMID 23342198 DOI: 10.1021/Ml300097G  0.541
2011 Carlsson J, Coleman RG, Setola V, Irwin JJ, Fan H, Schlessinger A, Sali A, Roth BL, Shoichet BK. Ligand discovery from a dopamine D3 receptor homology model and crystal structure. Nature Chemical Biology. 7: 769-78. PMID 21926995 DOI: 10.1038/Nchembio.662  0.67
2010 Carlsson J, Yoo L, Gao ZG, Irwin JJ, Shoichet BK, Jacobson KA. Structure-based discovery of A2A adenosine receptor ligands. Journal of Medicinal Chemistry. 53: 3748-55. PMID 20405927 DOI: 10.1021/Jm100240H  0.702
2009 Wallin G, Nervall M, Carlsson J, Åqvist J. Charges for Large Scale Binding Free Energy Calculations with the Linear Interaction Energy Method. Journal of Chemical Theory and Computation. 5: 380-95. PMID 26610112 DOI: 10.1021/Ct800404F  0.341
2008 Carlsson J, Boukharta L, Aqvist J. 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. Journal of Medicinal Chemistry. 51: 2648-56. PMID 18410085 DOI: 10.1021/Jm7012198  0.407
2008 Nervall M, Hanspers P, Carlsson J, Boukharta L, Aqvist J. Predicting binding modes from free energy calculations. Journal of Medicinal Chemistry. 51: 2657-67. PMID 18410080 DOI: 10.1021/Jm701218J  0.388
2007 Almlöf M, Carlsson J, Åqvist J. Improving the Accuracy of the Linear Interaction Energy Method for Solvation Free Energies. Journal of Chemical Theory and Computation. 3: 2162-75. PMID 26636209 DOI: 10.1021/Ct700106B  0.311
2007 Henriksson LM, Unge T, Carlsson J, Aqvist J, Mowbray SL, Jones TA. Structures of Mycobacterium tuberculosis 1-deoxy-D-xylulose-5-phosphate reductoisomerase provide new insights into catalysis. The Journal of Biological Chemistry. 282: 19905-16. PMID 17491006 DOI: 10.1074/Jbc.M701935200  0.363
2006 Carlsson J, Aqvist J. Calculations of solute and solvent entropies from molecular dynamics simulations. Physical Chemistry Chemical Physics : Pccp. 8: 5385-95. PMID 17119645 DOI: 10.1039/B608486A  0.351
2006 Carlsson J, Andér M, Nervall M, Aqvist J. Continuum solvation models in the linear interaction energy method. The Journal of Physical Chemistry. B. 110: 12034-41. PMID 16800513 DOI: 10.1021/Jp056929T  0.355
2005 Carlsson J, Aqvist J. Absolute and relative entropies from computer simulation with applications to ligand binding. The Journal of Physical Chemistry. B. 109: 6448-56. PMID 16851719 DOI: 10.1021/Jp046022F  0.317
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