| Artigo em revista |
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of Medicinal Chemistry 257 (2023): 115419. http://dx.doi.org/10.1016/j.ejmech.2023.115419.
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"Structure-based virtual screening discovers potent and selective adenosine A1 receptor antagonists". European Journal
of Medicinal Chemistry 257 (2023): 115419. http://dx.doi.org/10.1016/j.ejmech.2023.115419.
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Carlsson, Jens; Drew, David. "Establishing mammalian GLUT kinetics and lipid composition influences in a reconstituted-liposome
system". Nature Communications 14 1 (2023): http://dx.doi.org/10.1038/s41467-023-39711-y.
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- Panel, Nicolas; Vo, Duc Duy; Kahlous, Nour Aldin; Hübner, Harald; Tiedt, Stephanie; Matricon, Pierre; Pacalon, Jody; et al.
"Design of Drug Efficacy Guided by Free Energy Simulations of the ß2-Adrenoceptor". Angewandte Chemie International
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of the Keap1–Nrf2 Protein–Protein Interaction”". Journal of Medicinal Chemistry 66 3 (2023): 2204-2204. http://dx.doi.org/10.1021/acs.jmedchem.3c00037.
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et al. "Structure-Based Discovery of Negative Allosteric Modulators of the Metabotropic Glutamate Receptor 5". ACS Chemical
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- Romero-Fernandez, Wilber; Taura, Jaume J.; Crans, René A. J.; Lopez-Cano, Marc; Fores-Pons, Ramon; Narváez, Manuel; Carlsson,
Jens; et al. "The mGlu5 Receptor Protomer-Mediated Dopamine D2 Receptor Trans-Inhibition Is Dependent on the Adenosine A2A
Receptor Protomer: Implications for Parkinson’s Disease". Molecular Neurobiology 59 10 (2022): 5955-5969. http://dx.doi.org/10.1007/s12035-022-02946-9.
10.1007/s12035-022-02946-9
- Kenneth A. Jacobson; Zhan-Guo Gao; Pierre Matricon; Matthew T. Eddy; Jens Carlsson. "Adenosine A2A receptor antagonists: from
caffeine to selective non-xanthines". British Journal of Pharmacology (2022): https://doi.org/10.1111/bph.15103.
10.1111/bph.15103
- Luttens, Andreas; Gullberg, Hjalmar; Abdurakhmanov, Eldar; Vo, Duy Duc; Akaberi, Dario; Talibov, Vladimir O.; Nekhotiaeva,
Natalia; et al. "Ultralarge Virtual Screening Identifies SARS-CoV-2 Main Protease Inhibitors with Broad-Spectrum Activity
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- Begnini, Fabio; Geschwindner, Stefan; Johansson, Patrik; Wissler, Lisa; Lewis, Richard J.; Danelius, Emma; Luttens, Andreas;
et al. "Importance of Binding Site Hydration and Flexibility Revealed When Optimizing a Macrocyclic Inhibitor of the Keap1–Nrf2
Protein–Protein Interaction". Journal of Medicinal Chemistry 65 4 (2022): 3473-3517. http://dx.doi.org/10.1021/acs.jmedchem.1c01975.
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- Romero-Fernandez, Wilber; Taura, Jaume J.; Crans, Rene A. J.; Lopez-Cano, Marc; Fores-Pons, Ramon; Narvaez, Manuel; Carlsson,
Jens; et al. "The mGlu(5) Receptor Protomer-Mediated Dopamine D-2 Receptor Trans-Inhibition Is Dependent on the Adenosine
A(2A) Receptor Protomer: Implications for Parkinson's Disease". Molecular Neurobiology (2022): https://publons.com/wos-op/publon/53427260/.
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Natalia; et al. "Ultralarge Virtual Screening Identifies SARS-CoV-2 Main Protease Inhibitors with Broad-Spectrum Activity
against Coronaviruses". Journal of the American Chemical Society (2022): https://publons.com/wos-op/publon/51390813/.
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- Kampen, Stefanie; Rodriguez, David; Jorgensen, Morten; Kruszyk-Kujawa, Monika; Huang, Xinyan; Collins, Michael, Jr.; Boyle,
Noel; et al. "Structure-Based Discovery of Negative Allosteric Modulators of the Metabotropic Glutamate Receptor 5". ACS
Chemical Biology (2022): https://publons.com/wos-op/publon/54481280/.
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- Bender, Brian J.; Gahbauer, Stefan; Luttens, Andreas; Lyu, Jiankun; Webb, Chase M.; Stein, Reed M.; Fink, Elissa A.; et al.
"A practical guide to large-scale docking". Nature Protocols 16 10 (2021): 4799-4832. http://dx.doi.org/10.1038/s41596-021-00597-z.
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- Jon Kapla; Avner Schlessinger; Ismael Rodríguez-Espigares; Flavio Ballante; Jana Selent; Jens Carlsson. "Can molecular dynamics
simulations improve the structural accuracy and virtual screening performance of GPCR models?". PLOS Computational Biology
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- Oliver Fleetwood; Jens Carlsson; Lucie Delemotte. "Identification of ligand-specific G protein-coupled receptor states and
prediction of downstream efficacy via data-driven modeling". eLife (2021): https://doi.org/10.7554/eLife.60715.
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- Matricon, Pierre; Vo, Duc Duy; Gao, Zhan-Guo; Kihlberg, Jan; Jacobson, Kenneth A.; Carlsson, Jens. "Fragment-based design
of selective GPCR ligands guided by free energy simulations". Chemical Communications 57 92 (2021): 12305-12308. http://dx.doi.org/10.1039/d1cc03202j.
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- Pierre Matricon; Duc Duy Vo; Zhan-Guo Gao; Jan Kihlberg; Kenneth A. Jacobson; Jens Carlsson. "Fragment-based design of selective
GPCR ligands guided by free energy simulations". Chemical Communications (2021): https://doi.org/10.1039/D1CC03202J.
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- Kampen, Stefanie; Duy Vo, Duc; Zhang, Xiaoqun; Panel, Nicolas; Yang, Yunting; Jaiteh, Mariama; Matricon, Pierre; et al. "Structure-Guided
Design of G-Protein-Coupled Receptor Polypharmacology". Angewandte Chemie International Edition (2021): https://publons.com/wos-op/publon/50293465/.
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"A practical guide to large-scale docking". Nature Protocols (2021): https://publons.com/wos-op/publon/55616001/.
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- Matricon, Pierre; Suresh, R. Rama; Gao, Zhan-Guo; Panel, Nicolas; Jacobson, Kenneth A.; Carlsson, Jens. "Ligand design by
targeting a binding site water". Chemical Science (2021): https://publons.com/wos-op/publon/32704870/.
10.1039/D0SC04938G
- Draper-Joyce, Christopher J.; Bhola, Rebecca; Wang, Jinan; Bhattarai, Apurba; Nguyen, Anh T. N.; Cowie-Kent, India; O'Sullivan,
Kelly; et al. "Positive allosteric mechanisms of adenosine A(1) receptor-mediated analgesia". Nature (2021): https://publons.com/wos-op/publon/50205363/.
10.1038/S41586-021-03897-2
- Ballante, Flavio; Kooistra, Albert J.; Kampen, Stefanie; de Graaf, Chris; Carlsson, Jens. "Structure-Based Virtual Screening
for Ligands of G Protein-Coupled Receptors: What Can Molecular Docking Do for You?". Pharmacological Reviews (2021):
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- Martha E. Sommer; Jana Selent; Jens Carlsson; Chris De Graaf; David E. Gloriam; Gyorgy M. Keseru; Mickey Kosloff; 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 2 (2020): 361-370. https://doi.org/10.1021/acsptsci.0c00024.
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- Mariama Jaiteh; Alexander MacKerell; Ismael Rodríguez-Espigares; Jana Selent; Jens Carlsson. "Performance of virtual screening
against GPCR homology models: Impact of template selection and treatment of binding site plasticity". PLOS Computational
Biology 16 3 (2020): e1007680-e1007680. https://doi.org/10.1371/journal.pcbi.1007680.
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- Oliver Fleetwood; Pierre Matricon; Jens Carlsson; Lucie Delemotte. "Energy Landscapes Reveal Agonist Control of G Protein-Coupled
Receptor Activation via Microswitches". Biochemistry 59 7 (2020): 880-891. https://doi.org/10.1021/acs.biochem.9b00842.
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GPCR Ligands in Dark Chemical Matter". Journal of Medicinal Chemistry 63 2 (2020): 613-620. https://doi.org/10.1021/acs.jmedchem.9b01560.
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- Rodriguez-Espigares, Ismael; Torrens-Fontanals, Mariona; Tiemann, Johanna K. S.; Aranda-Garcia, David; Manuel Ramirez-Anguita,
Juan; Stepniewski, Tomasz Maciej; Worp, Nathalie; et al. "GPCRmd uncovers the dynamics of the 3D-GPCRome". Nature Methods
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- Amanda J. Kennedy; Flavio Ballante; Johan R. Johansson; Graeme Milligan; Linda Sundström; Anneli Nordqvist; Jens Carlsson.
"Structural Characterization of Agonist Binding to Protease-Activated Receptor 2 through Mutagenesis and Computational Modeling".
ACS Pharmacology & Translational Science 1 2 (2018): 119-133. https://doi.org/10.1021/acsptsci.8b00019.
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- Mariama Jaiteh; Alexey Zeifman; Marcus Saarinen; Per Svenningsson; Jose Bréa; Maria Isabel Loza; Jens Carlsson. "Docking Screens
for Dual Inhibitors of Disparate Drug Targets for Parkinson’s Disease". Journal of Medicinal Chemistry 61 12 (2018):
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- Axel Rudling; Adolfo Orro; Jens Carlsson. "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 2
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Fuxe, Kjell. "Disruption of A2AR-D2R Heteroreceptor Complexes After A2AR Transmembrane 5 Peptide Administration Enhances Cocaine
Self-Administration in Rats". Molecular Neurobiology (2018): https://publons.com/wos-op/publon/33500224/.
10.1007/S12035-018-0887-1
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Lazarova, Tzvetana; Fuxe, Kjell; Carlsson, Jens. "Mapping the Interface of a GPCR Dimer: A Structural Model of the A(2A) Adenosine
and D-2 Dopamine Receptor Heteromer". Frontiers in Pharmacology (2018): https://publons.com/wos-op/publon/19375512/.
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"Structure-Guided Screening for Functionally Selective D2 Dopamine Receptor Ligands from a Virtual Chemical Library". ACS
Chemical Biology 12 10 (2017): 2652-2661. https://doi.org/10.1021/acschembio.7b00493.
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JOURNAL OF CHEMICAL THEORY AND COMPUTATION 3 6 (2007): 2162-2175.
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