Jens Carlsson

发表

Discovery of GPCR Ligands by Molecular Docking Screening: Novel Opportunities Provided by Crystal Structures.

David Rodríguez, Jens Carlsson, Anirudh Ranganathan, 2015, Current topics in medicinal chemistry.

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.

Jens Carlsson, Lars Boukharta, J. Åqvist, 2008, Journal of medicinal chemistry.

Structure-based Discovery of Antagonists of Nuclear Receptor LRH-1*

R. Fletterick, J. Irwin, B. Shoichet, 2013, The Journal of Biological Chemistry.

Proton binding to proteins: pK(a) calculations with explicit and implicit solvent models.

D. Case, T. Simonson, Jens Carlsson, 2004, Journal of the American Chemical Society.

Energy Landscapes Reveal Agonist Control of G Protein-Coupled Receptor Activation via Microswitches

P. Matricon, L. Delemotte, Jens Carlsson, 2020, Biochemistry.

Improving the Accuracy of the Linear Interaction Energy Method for Solvation Free Energies.

Jens Carlsson, Martin Almlöf, M. Almlöf, 2007, Journal of chemical theory and computation.

A conserved molecular switch in Class F receptors regulates receptor activation and pathway selection

M. Babu, G. Schulte, D. Rodríguez, 2019, Nature Communications.

Ligand Discovery from a Dopamine D3 Receptor Homology Model and Crystal Structure

Avner Schlessinger, Bryan L. Roth, Brian K. Shoichet, 2011, Nature chemical biology.

Structures of Mycobacterium tuberculosis 1-Deoxy-D-xylulose-5-phosphate Reductoisomerase Provide New Insights into Catalysis*

Jens Carlsson, T. A. Jones, T Alwyn Jones, 2007, Journal of Biological Chemistry.

Identification of ligand-specific G protein-coupled receptor states and prediction of downstream efficacy via data-driven modeling

L. Delemotte, Jens Carlsson, Oliver Fleetwood, 2020, bioRxiv.

Fragment optimization for GPCRs by molecular dynamics free energy calculations: Probing druggable subpockets of the A2A adenosine receptor binding site

K. Jacobson, P. Matricon, G. Marucci, 2017, Scientific Reports.

Energy landscapes reveal agonist control of GPCR activation via microswitches

P. Matricon, L. Delemotte, Jens Carlsson, 2019, bioRxiv.

Mapping the Interface of a GPCR Dimer: A Structural Model of the A2A Adenosine and D2 Dopamine Receptor Heteromer

K. Fuxe, D. Borroto-Escuela, W. Romero-Fernández, 2018, Front. Pharmacol..

FZD5 is a Gαq-coupled receptor that exhibits the functional hallmarks of prototypical GPCRs

G. Schulte, P. Matricon, C. Hoffmann, 2018, Science Signaling.

Ligand design by targeting a binding site water

K. Jacobson, P. Matricon, Zhang-Guo Gao, 2020, Chemical science.

Structure-Based Virtual Screening for Ligands of G Protein–CoupledReceptors: What CanMolecular DockingDo for You?

Jens Carlsson, F. Ballante, A. Kooistra, 2022 .

Docking Screens for Dual Inhibitors of Disparate Drug Targets for Parkinson’s Disease

P. Svenningsson, M. Loza, J. Brea, 2018, Journal of medicinal chemistry.

Adenosine A2A receptor antagonists: from caffeine to selective non‐xanthines

K. Jacobson, P. Matricon, Zhang-Guo Gao, 2020, British journal of pharmacology.

Structural Characterization of Agonist Binding to Protease-Activated Receptor 2 through Mutagenesis and Computational Modeling.

G. Milligan, Johan Johansson, Jens Carlsson, 2018, ACS pharmacology & translational science.

Structure-Based Discovery of Negative Allosteric Modulators of the Metabotropic Glutamate Receptor 5

D. Rodríguez, G. Lebon, Jens Carlsson, 2022, ACS chemical biology.

Structure-Based Virtual Screening for Ligands of G Protein–CoupledReceptors: What CanMolecular DockingDo for You?

Jens Carlsson, F. Ballante, A. Kooistra, 2022 .

Understanding the Role of GPCR Heteroreceptor Complexes in Modulating the Brain Networks in Health and Disease

K. Fuxe, Z. Díaz-Cabiale, D. Borroto-Escuela, 2017, Front. Cell. Neurosci..

The tyrosine Y2502.39 in Frizzled 4 defines a conserved motif important for structural integrity of the receptor and recruitment of Disheveled.

G. Schulte, P. Matricon, D. Rodríguez, 2017, Cellular signalling.

A practical guide to large-scale docking

Reed M. Stein, J. Irwin, B. Shoichet, 2021, Nature Protocols.

Agonist-induced dimer dissociation as a macromolecular step in G protein-coupled receptor signaling

G. Schulte, J. Strömqvist, P. Matricon, 2017, Nature Communications.

Molecular Docking Screening Using Agonist-Bound GPCR Structures: Probing the A2A Adenosine Receptor

David Rodríguez, Jens Carlsson, Kenneth A. Jacobson, 2015, J. Chem. Inf. Model..

The mGlu5 Receptor Protomer-Mediated Dopamine D2 Receptor Trans-Inhibition Is Dependent on the Adenosine A2A Receptor Protomer: Implications for Parkinson’s Disease

K. Fuxe, D. Borroto-Escuela, F. Ciruela, 2022, Molecular Neurobiology.

Complementarity between in Silico and Biophysical Screening Approaches in Fragment-Based Lead Discovery against the A2A Adenosine Receptor

Adriaan P. IJzerman, Dan Chen, Jens Carlsson, 2013, J. Chem. Inf. Model..

Positive allosteric mechanisms of adenosine A1 receptor-mediated analgesia

A. T. Nguyen, P. White, P. Sexton, 2021, Nature.

Structure-Based Virtual Screening for Ligands of G Protein–Coupled Receptors: What Can Molecular Docking Do for You?

C. de Graaf, Jens Carlsson, F. Ballante, 2021, Pharmacological Reviews.

Performance of virtual screening against GPCR homology models: Impact of template selection and treatment of binding site plasticity

Jens Carlsson, Jana Selent, Mariama Jaiteh, 2020, PLoS Comput. Biol..

GPCRmd uncovers the dynamics of the 3D-GPCRome

Toni Giorgino, Gianni De Fabritiis, David E. Gloriam, 2019, bioRxiv.

Functional Validation of Virtual Screening for Novel Agents with General Anesthetic Action at Ligand-Gated Ion Channels

E. Lindahl, R. Harris, S. Heusser, 2013, Molecular Pharmacology.

Structure‐Guided Design of G‐Protein‐Coupled Receptor Polypharmacology

P. Svenningsson, P. Matricon, M. Loza, 2021, Angewandte Chemie.

Bringing Molecular Tools into Environmental Resource Management: Untangling the Molecules to Policy Pathway

R. Muñoz, Jens Carlsson, M. Godfrey, 2009, PLoS biology.

Disruption of A2AR-D2R Heteroreceptor Complexes After A2AR Transmembrane 5 Peptide Administration Enhances Cocaine Self-Administration in Rats

K. Fuxe, D. Borroto-Escuela, D. Rodríguez, 2018, Molecular Neurobiology.

Can molecular dynamics simulations improve the structural accuracy and virtual screening performance of GPCR models?

J. Selent, Jens Carlsson, F. Ballante, 2021, PLoS Comput. Biol..

Fragment optimization for GPCRs by molecular dynamics free energy calculations: Probing druggable subpockets of the A2A adenosine receptor binding site

K. Jacobson, P. Matricon, G. Marucci, 2017, Scientific Reports.

Scavenging of superoxide by a membrane-bound superoxide oxidase

A. Johansson, M. Högbom, Jens Carlsson, 2018, Nature Chemical Biology.

Disruption of A2AR-D2R Heteroreceptor Complexes After A2AR Transmembrane 5 Peptide Administration Enhances Cocaine Self-Administration in Rats

K. Fuxe, D. Borroto-Escuela, D. Rodríguez, 2018, Molecular Neurobiology.

Preferential activation by galanin 1-15 fragment of the GalR1 protomer of a GalR1-GalR2 heteroreceptor complex.

K. Fuxe, Z. Díaz-Cabiale, L. Agnati, 2014, Biochemical and biophysical research communications.

Ultralarge Virtual Screening Identifies SARS-CoV-2 Main Protease Inhibitors with Broad-Spectrum Activity against Coronaviruses

J. Lennerstrand, J. Kihlberg, Å. Lundkvist, 2022, Journal of the American Chemical Society.

Active site of epoxide hydrolases revisited: a noncanonical residue in potato StEH1 promotes both formation and breakdown of the alkylenzyme intermediate.

Jens Carlsson, Jens Carlsson, M. Widersten, 2007, Biochemistry.

Prediction of Ordered Water Molecules in Protein Binding Sites from Molecular Dynamics Simulations: The Impact of Ligand Binding on Hydration Networks

Axel Rudling, Adolfo Orro, Jens Carlsson, 2018, J. Chem. Inf. Model..

A conserved molecular switch in Class F receptors regulates receptor activation and pathway selection

M. Babu, G. Schulte, D. Rodríguez, 2019, Nature Communications.

Structure-based discovery of selective serotonin 5-HT(1B) receptor ligands.

David Rodríguez, María Isabel Loza, Jens Carlsson, 2014, Structure.

Insights into the role of Asp79(2.50) in β2 adrenergic receptor activation from molecular dynamics simulations.

R. Dror, Anirudh Ranganathan, Jens Carlsson, 2014, Biochemistry.

Role of aspartate 132 at the orifice of a proton pathway in cytochrome c oxidase

R. Gennis, A. Johansson, M. Högbom, 2013, Proceedings of the National Academy of Sciences.

Structure-based virtual screening discovers potent and selective adenosine A1 receptor antagonists.

P. Matricon, A. T. Nguyen, Joanne Baltos, 2023, European journal of medicinal chemistry.

Agonist-induced dimer dissociation as a macromolecular step in G protein-coupled receptor signaling

G. Schulte, J. Strömqvist, P. Matricon, 2017, Nature Communications.

Importance of Binding Site Hydration and Flexibility Revealed When Optimizing a Macrocyclic Inhibitor of the Keap1–Nrf2 Protein–Protein Interaction

P. Matricon, R. Lewis, J. Kihlberg, 2022, Journal of medicinal chemistry.

Structure-Based Discovery of A2A Adenosine Receptor Ligands

Brian K. Shoichet, John J. Irwin, Jens Carlsson, 2010, Journal of medicinal chemistry.

Structure-Based Screening of Uncharted Chemical Space for Atypical Adenosine Receptor Agonists.

David Rodríguez, Jens Carlsson, Saibal Chakraborty, 2016, ACS chemical biology.

Fragment-Based Discovery of Subtype-Selective Adenosine Receptor Ligands from Homology Models.

Jens Carlsson, Leigh A. Stoddart, Anirudh Ranganathan, 2015, Journal of medicinal chemistry.

Ligand Discovery for a Peptide-Binding GPCR by Structure-Based Screening of Fragment- and Lead-Like Chemical Libraries.

Andreas Plückthun, Axel Rudling, Jens Carlsson, 2017, ACS chemical biology.

Strategies for Improved Modeling of GPCR-Drug Complexes: Blind Predictions of Serotonin Receptors Bound to Ergotamine

David Rodríguez, Jens Carlsson, Anirudh Ranganathan, 2014, J. Chem. Inf. Model..

Charges for Large Scale Binding Free Energy Calculations with the Linear Interaction Energy Method.

Jens Carlsson, Jens Carlsson, J. Åqvist, 2009, Journal of chemical theory and computation.

Absolute and relative entropies from computer simulation with applications to ligand binding.

Jens Carlsson, Jens Carlsson, J. Åqvist, 2005, The journal of physical chemistry. B.

Structure-Guided Screening for Functionally Selective D2 Dopamine Receptor Ligands from a Virtual Chemical Library.

Harald Hübner, Peter Gmeiner, Jens Carlsson, 2017, ACS chemical biology.

Calculations of solute and solvent entropies from molecular dynamics simulations.

Jens Carlsson, J. Åqvist, Jens Carlsson, 2006, Physical chemistry chemical physics : PCCP.

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

Jens Carlsson, A. Kaczor, E. Fornal, 2023, Molecules.

Structure-Based Virtual Screening for Ligands of G Protein–CoupledReceptors: What CanMolecular DockingDo for You?

Jens Carlsson, F. Ballante, A. Kooistra, 2022 .

Docking finds GPCR ligands in dark chemical matter.

J. Irwin, M. Loza, J. Brea, 2019, Journal of medicinal chemistry.

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

David Rodríguez, Jens Carlsson, Anirudh Ranganathan, 2017 .

Structure-activity relationships and molecular modeling of 1,2,4-triazoles as adenosine receptor antagonists.

Jens Carlsson, Kenneth A Jacobson, K. Jacobson, 2012, ACS medicinal chemistry letters.

Proton uptake and pKa changes in the uncoupled Asn139Cys variant of cytochrome c oxidase.

R. Gennis, A. Johansson, M. Högbom, 2013, Biochemistry.

JENS CARLSSON Proton binding in proteins : pKa calculations with explicit and implicit solvent Master ’ s degree project

Jens Carlsson, 2004 .

Establishing mammalian GLUT kinetics and lipid composition influences in a reconstituted-liposome system

Jens Carlsson, M. Landreh, D. Drew, 2023, Nature communications.

The European Research Network on Signal Transduction (ERNEST): Toward a Multidimensional Holistic Understanding of G Protein-Coupled Receptor Signaling.

Andrew Tobin, Peter Kolb, Nina Vardjan, 2020, ACS pharmacology & translational science.

Discovery of trace amine-associated receptor 1 ligands by molecular docking screening against a homology model

David Rodríguez, Jens Carlsson, D. Rodríguez, 2015 .

Structures of Mycobacterium tuberculosis 1-Deoxy-D-xylulose-5-phosphate Reductoisomerase Provide New Insights into Catalysis*

S. Mowbray, Jens Carlsson, T. Unge, 2007, Journal of Biological Chemistry.

Predicting binding modes from free energy calculations.

Jens Carlsson, Lars Boukharta, Jens Carlsson, 2008, Journal of medicinal chemistry.

Fragment-Based Discovery and Optimization of Enzyme Inhibitors by Docking of Commercial Chemical Space.

Robert Gustafsson, Axel Rudling, Jens Carlsson, 2017, Journal of medicinal chemistry.

GPCRmd uncovers the dynamics of the 3D-GPCRome

Toni Giorgino, Davide Provasi, Gianni De Fabritiis, 2020, Nature Methods.

GPCRmd uncovers the dynamics of the 3D-GPCRome

David E. Gloriam, Johanna K. S. Tiemann, J. C. Gómez-Tamayo, 2020 .

Continuum solvation models in the linear interaction energy method.

Jens Carlsson, M. Andér, Jens Carlsson, 2006, The journal of physical chemistry. B.

Ligand Discovery for a Peptide-Binding GPCR by Structure-Based Screening of Fragment- and Lead-Like Chemical Libraries.

A. Plückthun, Anirudh Ranganathan, Jens Carlsson, 2017, ACS chemical biology.