Publikationer
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Structure-based virtual screening discovers potent and selective adenosine A1 receptor antagonists
Ingår i European Journal of Medicinal Chemistry, 2023.
DOI för Structure-based virtual screening discovers potent and selective adenosine A1 receptor antagonists Ladda ner fulltext (pdf) av Structure-based virtual screening discovers potent and selective adenosine A1 receptor antagonists
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Development and Characterization of Novel Selective, Non-Basic Dopamine D-2 Receptor Antagonists for the Treatment of Schizophrenia
Ingår i Molecules, 2023.
DOI för Development and Characterization of Novel Selective, Non-Basic Dopamine D-2 Receptor Antagonists for the Treatment of Schizophrenia Ladda ner fulltext (pdf) av Development and Characterization of Novel Selective, Non-Basic Dopamine D-2 Receptor Antagonists for the Treatment of Schizophrenia
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Establishing mammalian GLUT kinetics and lipid composition influences in a reconstituted-liposome system
Ingår i Nature Communications, 2023.
DOI för Establishing mammalian GLUT kinetics and lipid composition influences in a reconstituted-liposome system Ladda ner fulltext (pdf) av Establishing mammalian GLUT kinetics and lipid composition influences in a reconstituted-liposome system
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The mGlu5 Receptor Protomer-Mediated Dopamine D2 Receptor Trans-Inhibition Is Dependent on the Adenosine A2A Receptor Protomer: Implications for Parkinson's Disease
Ingår i Molecular Neurobiology, s. 5955-5969, 2022.
DOI för The mGlu5 Receptor Protomer-Mediated Dopamine D2 Receptor Trans-Inhibition Is Dependent on the Adenosine A2A Receptor Protomer: Implications for Parkinson's Disease Ladda ner fulltext (pdf) av The mGlu5 Receptor Protomer-Mediated Dopamine D2 Receptor Trans-Inhibition Is Dependent on the Adenosine A2A Receptor Protomer: Implications for Parkinson's Disease
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Structure-Based Discovery of Negative Allosteric Modulators of the Metabotropic Glutamate Receptor 5
Ingår i ACS Chemical Biology, s. 2744-2752, 2022.
DOI för Structure-Based Discovery of Negative Allosteric Modulators of the Metabotropic Glutamate Receptor 5 Ladda ner fulltext (pdf) av Structure-Based Discovery of Negative Allosteric Modulators of the Metabotropic Glutamate Receptor 5
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Ultralarge Virtual Screening Identifies SARS-CoV-2 Main Protease Inhibitors with Broad-Spectrum Activity against Coronaviruses
Ingår i Journal of the American Chemical Society, s. 2905-2920, 2022.
DOI för Ultralarge Virtual Screening Identifies SARS-CoV-2 Main Protease Inhibitors with Broad-Spectrum Activity against Coronaviruses Ladda ner fulltext (pdf) av Ultralarge Virtual Screening Identifies SARS-CoV-2 Main Protease Inhibitors with Broad-Spectrum Activity against Coronaviruses
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Importance of Binding Site Hydration and Flexibility Revealed When Optimizing a Macrocyclic Inhibitor of the Keap1-Nrf2 Protein-Protein Interaction
Ingår i Journal of Medicinal Chemistry, s. 3473-3517, 2022.
DOI för Importance of Binding Site Hydration and Flexibility Revealed When Optimizing a Macrocyclic Inhibitor of the Keap1-Nrf2 Protein-Protein Interaction Ladda ner fulltext (pdf) av Importance of Binding Site Hydration and Flexibility Revealed When Optimizing a Macrocyclic Inhibitor of the Keap1-Nrf2 Protein-Protein Interaction
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Ligand design by targeting a binding site water
Ingår i Chemical Science, s. 960-968, 2021.
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Identification of ligand-specific G protein-coupled receptor states and prediction of downstream efficacy via data-driven modeling
Ingår i eLIFE, 2021.
DOI för Identification of ligand-specific G protein-coupled receptor states and prediction of downstream efficacy via data-driven modeling Ladda ner fulltext (pdf) av Identification of ligand-specific G protein-coupled receptor states and prediction of downstream efficacy via data-driven modeling
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Can molecular dynamics simulations improve the structural accuracy and virtual screening performance of GPCR models?
Ingår i PloS Computational Biology, 2021.
DOI för Can molecular dynamics simulations improve the structural accuracy and virtual screening performance of GPCR models? Ladda ner fulltext (pdf) av Can molecular dynamics simulations improve the structural accuracy and virtual screening performance of GPCR models?
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Fragment-based design of selective GPCR ligands guided by free energy simulations
Ingår i Chemical Communications, s. 12305-12308, 2021.
DOI för Fragment-based design of selective GPCR ligands guided by free energy simulations Ladda ner fulltext (pdf) av Fragment-based design of selective GPCR ligands guided by free energy simulations
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Structure-Guided Design of G-Protein-Coupled Receptor Polypharmacology
Ingår i Angewandte Chemie International Edition, s. 18022-18030, 2021.
DOI för Structure-Guided Design of G-Protein-Coupled Receptor Polypharmacology Ladda ner fulltext (pdf) av Structure-Guided Design of G-Protein-Coupled Receptor Polypharmacology
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A practical guide to large-scale docking
Ingår i Nature Protocols, s. 4799-4832, 2021.
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Performance of virtual screening against GPCR homology models: Impact of template selection and treatment of binding site plasticity
Ingår i PloS Computational Biology, 2020.
DOI för Performance of virtual screening against GPCR homology models: Impact of template selection and treatment of binding site plasticity Ladda ner fulltext (pdf) av Performance of virtual screening against GPCR homology models: Impact of template selection and treatment of binding site plasticity
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GPCRmd uncovers the dynamics of the 3D-GPCRome
Ingår i Nature Methods, s. 777-787, 2020.
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Energy Landscapes Reveal Agonist Control of G Protein-Coupled Receptor Activation via Microswitches
Ingår i Biochemistry, s. 880-891, 2020.
DOI för Energy Landscapes Reveal Agonist Control of G Protein-Coupled Receptor Activation via Microswitches Ladda ner fulltext (pdf) av Energy Landscapes Reveal Agonist Control of G Protein-Coupled Receptor Activation via Microswitches
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The European Research Network on Signal Transduction (ERNEST): Toward a Multidimensional Holistic Understanding of G Protein-Coupled Receptor Signaling
Ingår i ACS PHARMACOLOGY & TRANSLATIONAL SCIENCE, s. 361-370, 2020.
DOI för The European Research Network on Signal Transduction (ERNEST): Toward a Multidimensional Holistic Understanding of G Protein-Coupled Receptor Signaling Ladda ner fulltext (pdf) av The European Research Network on Signal Transduction (ERNEST): Toward a Multidimensional Holistic Understanding of G Protein-Coupled Receptor Signaling
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Docking Finds GPCR Ligands in Dark Chemical Matter
Ingår i Journal of Medicinal Chemistry, s. 613-620, 2020.
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A conserved molecular switch in Class F receptors regulates receptor activation and pathway selection
Ingår i Nature Communications, 2019.
DOI för A conserved molecular switch in Class F receptors regulates receptor activation and pathway selection Ladda ner fulltext (pdf) av A conserved molecular switch in Class F receptors regulates receptor activation and pathway selection
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Prediction of Ordered Water Molecules in Protein Binding Sites from Molecular Dynamics Simulations: The Impact of Ligand Binding on Hydration Networks
Ingår i Journal of Chemical Information and Modeling, s. 350-361, 2018.
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Disruption of A2AR-D2R Heteroreceptor Complexes After A2AR Transmembrane 5 Peptide Administration Enhances Cocaine Self-Administration in Rats
Ingår i Molecular Neurobiology, s. 7038-7048, 2018.
DOI för Disruption of A2AR-D2R Heteroreceptor Complexes After A2AR Transmembrane 5 Peptide Administration Enhances Cocaine Self-Administration in Rats Ladda ner fulltext (pdf) av Disruption of A2AR-D2R Heteroreceptor Complexes After A2AR Transmembrane 5 Peptide Administration Enhances Cocaine Self-Administration in Rats
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Structure-guided discovery of adenosine receptor ligands
Ingår i Purinergic Signalling Purinergic Signalling, s. S51-S51, 2018.
DOI för Structure-guided discovery of adenosine receptor ligands
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Mapping the Interface of a GPCR Dimer: A Structural Model of the A(2A) Adenosine and D-2 Dopamine Receptor Heteromer
Ingår i Frontiers in Pharmacology, 2018.
DOI för Mapping the Interface of a GPCR Dimer: A Structural Model of the A(2A) Adenosine and D-2 Dopamine Receptor Heteromer Ladda ner fulltext (pdf) av Mapping the Interface of a GPCR Dimer: A Structural Model of the A(2A) Adenosine and D-2 Dopamine Receptor Heteromer
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Docking Screens for Dual Inhibitors of Disparate Drug Targets for Parkinson's Disease
Ingår i Journal of Medicinal Chemistry, s. 5269-5278, 2018.
DOI för Docking Screens for Dual Inhibitors of Disparate Drug Targets for Parkinson's Disease
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Structure-based screening for GPCR ligands from fragment and lead-like chemical space
Ingår i Abstracts of Papers of the American Chemical Society, 2018.
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Structural Characterization of Agonist Binding to Protease-Activated Receptor 2 through Mutagenesis and Computational Modeling
Ingår i ACS Pharmacology & Translational Science, s. 119-133, 2018.
DOI för Structural Characterization of Agonist Binding to Protease-Activated Receptor 2 through Mutagenesis and Computational Modeling Ladda ner fulltext (pdf) av Structural Characterization of Agonist Binding to Protease-Activated Receptor 2 through Mutagenesis and Computational Modeling
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Scavenging of superoxide by a membrane-bound superoxide oxidase
Ingår i Nature Chemical Biology, s. 788-793, 2018.
DOI för Scavenging of superoxide by a membrane-bound superoxide oxidase
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Fragment-Based Discovery and Optimization of Enzyme Inhibitors by Docking of Commercial Chemical Space
Ingår i Journal of Medicinal Chemistry, s. 8160-8169, 2017.
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The tyrosine Y250(2.39) in Frizzled 4 defines a conserved motif important for structural integrity of the receptor and recruitment of Disheveled
Ingår i Cellular Signalling, s. 85-96, 2017.
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Fragment optimization for GPCRs by molecular dynamics free energy calculations: Probing druggable subpockets of the A(2A) adenosine receptor binding site
Ingår i Scientific Reports, 2017.
DOI för Fragment optimization for GPCRs by molecular dynamics free energy calculations: Probing druggable subpockets of the A(2A) adenosine receptor binding site Ladda ner fulltext (pdf) av Fragment optimization for GPCRs by molecular dynamics free energy calculations: Probing druggable subpockets of the A(2A) adenosine receptor binding site
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Agonist-induced dimer dissociation as a macromolecular step in G protein-coupled receptor signaling
Ingår i Nature Communications, 2017.
DOI för Agonist-induced dimer dissociation as a macromolecular step in G protein-coupled receptor signaling Ladda ner fulltext (pdf) av Agonist-induced dimer dissociation as a macromolecular step in G protein-coupled receptor signaling
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Structure-Based Screening of Uncharted Chemical Space for Atypical Adenosine Receptor Agonists
Ingår i ACS Chemical Biology, s. 2763-2772, 2016.
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Fragment-Based Discovery of Subtype-Selective Adenosine Receptor Ligands from Homology Models
Ingår i Journal of Medicinal Chemistry, s. 9578-9590, 2015.
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Charges for Large Scale Binding Free Energy Calculations with the Linear Interaction Energy Method
Ingår i Journal of Chemical Theory and Computation, s. 380-395, 2009.
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Absolute hydration entropies of alkali metal ions from molecular dynamics simulations
Ingår i Journal of Physical Chemistry B, s. 10255-10260, 2009.
DOI för Absolute hydration entropies of alkali metal ions from molecular dynamics simulations
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Predicting Binding Modes from Free Energy Calculations
Ingår i Journal of Medicinal Chemistry, s. 2657-2667, 2008.
DOI för Predicting Binding Modes from Free Energy Calculations
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Structures of Mycobacterium tuberculosis 1-deoxy-D-xylulose-5-phosphate reductoisomerase provide new insights into catalysis
Ingår i Journal of Biological Chemistry, s. 19905-19916, 2007.
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Active site of epoxide hydrolases revisited: A noncanonical residue in potato StEH1 promotes both formation and breakdown of the alkylenzyme intermediate
Ingår i Biochemistry, s. 2466-2479, 2007.
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Improving the accuracy of the linear interaction energy method for solvation free energies
Ingår i Journal of Chemical Theory and Computation, s. 2162-2175, 2007.
DOI för Improving the accuracy of the linear interaction energy method for solvation free energies
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Calculations of solute and solvent entropies from molecular dynamics simulations
Ingår i Physical Chemistry, Chemical Physics - PCCP, s. 5385-5395, 2006.
DOI för Calculations of solute and solvent entropies from molecular dynamics simulations