ArticleNature methods2020
GPCRmd uncovers the dynamics of the 3D-GPCRome.
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Article in Nature methods, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. An erratum has been issued. Cited by 110 papers.
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110citing papers in PubMed
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Who cites it
110 citing papers in PubMed.
- A Minimalist Model for Navigating Conformational Landscape Uncovers the Activation Mechanism of βACS physical chemistry Au · 2026Article
- The GPCRDiabetologia · 2026Article
- The structure of the dopamine DScience advances · 2026Article
- Article
- Efficient experimental characterization of the GPCRome via deep receptor scanning.Nature communications · 2026Article
- Bitter taste TAS2R14 and TAS2R46 receptors bound to G proteins: comparison of cryo-EM, AlphaFold, and molecular dynamics structures.European biophysics journal : EBJ · 2026Article
- Evidence from computational infrared spectroscopy against vibrational detection of propionate by human olfactory receptor OR51E2.European biophysics journal : EBJ · 2026Article
- Molecular dynamics simulations of intrinsically disordered protein regions enable biophysical interpretation of variant-effect predictors.HGG advances · 2026Article
- A dataset of small protein conformational ensembles from all-atom molecular dynamics simulations.Scientific data · 2026Article
- Elucidating the Structure and Activation Mechanisms of GPCRs Using Modern Computational and AI Tools.Cell biochemistry and biophysics · 2026Review
- Structural mechanism for noncanonical GPCR signaling in the Hedgehog pathway.Nature structural & molecular biology · 2026Article
- MDCompress: better, faster compression of molecular dynamics simulation trajectories.Bioinformatics (Oxford, England) · 2026Article
- Investigator-blind discovery of structural elements controlling GPCR function.bioRxiv : the preprint server for biology · 2026Article
- A Transferable and Robust Computational Framework for Class A GPCR Activation Free Energies.The journal of physical chemistry letters · 2026Article
- Protein language models trained on biophysical dynamics inform mutation effects.Proceedings of the National Academy of Sciences of the United States of America · 2026Article
- Framework for Quantifying the Efficiency of Competing Signal Transmission Modes in Proteins.Journal of the American Chemical Society · 2026Article
- DynaRepo: the repository of macromolecular conformational dynamics.Nucleic acids research · 2026Article
- Bacteriocin-transport-inspired oral peptide-probiotic delivery ameliorates IBD complications via autophagy and gut homeostasis.Science advances · 2026Article
- Extra-nasal odorant receptors: molecular mechanisms and therapeutic implications.Frontiers in physiology · 2026Review
- In silico docking yields small molecule negative allosteric modulators targeting the core of Frizzled 7.Nature communications · 2025Article
50 more citing papers are in PubMed but not listed here.
Corrections and comments
- Erratum issued
Authors and funding
47 authors.
Ismael Rodríguez-Espigares *Research Programme on Biomedical Informatics, Hospital del Mar Medical Research Institute-Department of Experimental and Health Sciences, Pompeu Fabra University, Barcelona, Spain.ORCID http://orcid.org/0000-0002-1602-8679
Mariona Torrens-Fontanals *Research Programme on Biomedical Informatics, Hospital del Mar Medical Research Institute-Department of Experimental and Health Sciences, Pompeu Fabra University, Barcelona, Spain.ORCID http://orcid.org/0000-0001-6233-8945
Johanna K S TiemannInstitute of Medical Physics and Biophysics, Charite University Medicine Berlin, Berlin, Germany.ORCID http://orcid.org/0000-0001-7551-6245
David Aranda-GarcíaResearch Programme on Biomedical Informatics, Hospital del Mar Medical Research Institute-Department of Experimental and Health Sciences, Pompeu Fabra University, Barcelona, Spain.ORCID http://orcid.org/0000-0002-5476-2903
Juan Manuel Ramírez-AnguitaResearch Programme on Biomedical Informatics, Hospital del Mar Medical Research Institute-Department of Experimental and Health Sciences, Pompeu Fabra University, Barcelona, Spain.
Tomasz Maciej StepniewskiResearch Programme on Biomedical Informatics, Hospital del Mar Medical Research Institute-Department of Experimental and Health Sciences, Pompeu Fabra University, Barcelona, Spain.
Nathalie WorpResearch Programme on Biomedical Informatics, Hospital del Mar Medical Research Institute-Department of Experimental and Health Sciences, Pompeu Fabra University, Barcelona, Spain.
Alejandro Varela-RialComputational Science Laboratory, Universitat Pompeu Fabra, Barcelona Biomedical Research Park, Barcelona, Spain.
Adrián Morales-PastorResearch Programme on Biomedical Informatics, Hospital del Mar Medical Research Institute-Department of Experimental and Health Sciences, Pompeu Fabra University, Barcelona, Spain.
Brian Medel-LacruzResearch Programme on Biomedical Informatics, Hospital del Mar Medical Research Institute-Department of Experimental and Health Sciences, Pompeu Fabra University, Barcelona, Spain.
Gáspár Pándy-SzekeresDepartment of Drug Design and Pharmacology, University of Copenhagen, Copenhagen, Denmark.
Eduardo MayolLaboratori de Medicina Computacional, Unitat de Bioestadistica, Facultat de Medicina, Universitat Autònoma de Barcelona, Bellaterra, Spain.ORCID http://orcid.org/0000-0003-3120-8667
Toni GiorginoBiophysics Institute, National Research Council of Italy, Milan, Italy.ORCID http://orcid.org/0000-0001-6449-0596
Jens CarlssonScience for Life Laboratory, Department of Cell and Molecular Biology, Uppsala University, Uppsala, Sweden.
Xavier DeupiLaboratory of Biomolecular Research, Paul Scherrer Institute (PSI), Villigen PSI, Switzerland.ORCID http://orcid.org/0000-0003-4572-9316
Slawomir FilipekFaculty of Chemistry, Biological and Chemical Research Centre, University of Warsaw, Warsaw, Poland.
Marta FilizolaDepartment of Pharmacological Sciences, Icahn School of Medicine at Mount Sinai, New York, NY, USA.ORCID http://orcid.org/0000-0002-4382-8276
José Carlos Gómez-TamayoLaboratori de Medicina Computacional, Unitat de Bioestadistica, Facultat de Medicina, Universitat Autònoma de Barcelona, Bellaterra, Spain.
Angel GonzalezLaboratori de Medicina Computacional, Unitat de Bioestadistica, Facultat de Medicina, Universitat Autònoma de Barcelona, Bellaterra, Spain.
Hugo Gutiérrez-de-TeránDepartment of Cell and Molecular Biology, Uppsala University, Biomedical Center, Uppsala, Sweden.ORCID http://orcid.org/0000-0003-0459-3491
Mireia Jiménez-RosésLaboratori de Medicina Computacional, Unitat de Bioestadistica, Facultat de Medicina, Universitat Autònoma de Barcelona, Bellaterra, Spain.ORCID http://orcid.org/0000-0002-4049-8670
Willem JespersDepartment of Cell and Molecular Biology, Uppsala University, Biomedical Center, Uppsala, Sweden.ORCID http://orcid.org/0000-0002-4951-9220
Jon KaplaScience for Life Laboratory, Department of Cell and Molecular Biology, Uppsala University, Uppsala, Sweden.ORCID http://orcid.org/0000-0003-3328-1921
George KhelashviliDepartment of Physiology and Biophysics, Weill Cornell Medical College of Cornell University, New York, NY, USA.ORCID http://orcid.org/0000-0001-7235-8579
Peter KolbDepartment of Pharmaceutical Chemistry, Philipps-University Marburg, Marburg, Germany.
Dorota LatekFaculty of Chemistry, Biological and Chemical Research Centre, University of Warsaw, Warsaw, Poland.ORCID http://orcid.org/0000-0002-0429-0637
Maria Marti-SolanoDepartment of Pharmaceutical Chemistry, Philipps-University Marburg, Marburg, Germany.
Pierre MatriconScience for Life Laboratory, Department of Cell and Molecular Biology, Uppsala University, Uppsala, Sweden.ORCID http://orcid.org/0000-0001-9350-896X
Minos-Timotheos MatsoukasLaboratori de Medicina Computacional, Unitat de Bioestadistica, Facultat de Medicina, Universitat Autònoma de Barcelona, Bellaterra, Spain.ORCID http://orcid.org/0000-0002-4642-8163
Przemyslaw MisztaFaculty of Chemistry, Biological and Chemical Research Centre, University of Warsaw, Warsaw, Poland.
Mireia OlivellaLaboratori de Medicina Computacional, Unitat de Bioestadistica, Facultat de Medicina, Universitat Autònoma de Barcelona, Bellaterra, Spain.ORCID http://orcid.org/0000-0002-6035-3399
Laura Perez-BenitoLaboratori de Medicina Computacional, Unitat de Bioestadistica, Facultat de Medicina, Universitat Autònoma de Barcelona, Bellaterra, Spain.
Davide ProvasiDepartment of Pharmacological Sciences, Icahn School of Medicine at Mount Sinai, New York, NY, USA.
Santiago RíosLaboratori de Medicina Computacional, Unitat de Bioestadistica, Facultat de Medicina, Universitat Autònoma de Barcelona, Bellaterra, Spain.ORCID http://orcid.org/0000-0003-2492-9247
Iván R TorrecillasLaboratori de Medicina Computacional, Unitat de Bioestadistica, Facultat de Medicina, Universitat Autònoma de Barcelona, Bellaterra, Spain.
Jessica SallanderDepartment of Cell and Molecular Biology, Uppsala University, Biomedical Center, Uppsala, Sweden.
Agnieszka SztylerFaculty of Chemistry, Biological and Chemical Research Centre, University of Warsaw, Warsaw, Poland.
Silvana VasileDepartment of Cell and Molecular Biology, Uppsala University, Biomedical Center, Uppsala, Sweden.ORCID http://orcid.org/0000-0001-5578-7996
Harel WeinsteinDepartment of Physiology and Biophysics, Weill Cornell Medical College of Cornell University, New York, NY, USA.ORCID http://orcid.org/0000-0003-3473-9818
Ulrich ZachariaeComputational Biology, School of Life Sciences, University of Dundee, Dundee, UK.ORCID http://orcid.org/0000-0003-3287-8494
Peter W HildebrandInstitute of Medical Physics and Biophysics, Charite University Medicine Berlin, Berlin, Germany.ORCID http://orcid.org/0000-0003-0063-1104
Gianni De FabritiisComputational Science Laboratory, Universitat Pompeu Fabra, Barcelona Biomedical Research Park, Barcelona, Spain.
Ferran SanzResearch Programme on Biomedical Informatics, Hospital del Mar Medical Research Institute-Department of Experimental and Health Sciences, Pompeu Fabra University, Barcelona, Spain.ORCID http://orcid.org/0000-0002-7534-7661
David E GloriamDepartment of Drug Design and Pharmacology, University of Copenhagen, Copenhagen, Denmark.ORCID http://orcid.org/0000-0002-4299-7561
Arnau CordomiLaboratori de Medicina Computacional, Unitat de Bioestadistica, Facultat de Medicina, Universitat Autònoma de Barcelona, Bellaterra, Spain.ORCID http://orcid.org/0000-0002-3848-2928
Ramon Guixà-GonzálezLaboratory of Biomolecular Research, Paul Scherrer Institute (PSI), Villigen PSI, Switzerland. ramon.guixa@psi.ch.ORCID http://orcid.org/0000-0003-0397-9800
Jana SelentResearch Programme on Biomedical Informatics, Hospital del Mar Medical Research Institute-Department of Experimental and Health Sciences, Pompeu Fabra University, Barcelona, Spain. jana.selent@upf.edu.ORCID http://orcid.org/0000-0002-1844-4449
Funding
Big Omics Data Engine 2 SupercomputerS10OD026880 · OD · ICAHN SCHOOL OF MEDICINE AT MOUNT SINAI · PI KOVATCH, PATRICIA · 2019 to 2019
$2.0MTransforming Genomics with 5 PB Big Omics Data Engine Cray CS300-AC SupercomputerS10OD018522 · OD · ICAHN SCHOOL OF MEDICINE AT MOUNT SINAI · PI KOVATCH, PATRICIA · 2014 to 2014
$1.9MAbstract
G-protein-coupled receptors (GPCRs) are involved in numerous physiological processes and are the most frequent targets of approved drugs. The explosion in the number of new three-dimensional (3D) molecular structures of GPCRs (3D-GPCRome) over the last decade has greatly advanced the mechanistic understanding and drug design opportunities for this protein family. Molecular dynamics (MD) simulations have become a widely established technique for exploring the conformational landscape of proteins at an atomic level. However, the analysis and visualization of MD simulations require efficient storage resources and specialized software. Here we present GPCRmd (http://gpcrmd.org/), an online platform that incorporates web-based visualization capabilities as well as a comprehensive and user-friendly analysis toolbox that allows scientists from different disciplines to visualize, analyze and share GPCR MD data. GPCRmd originates from a community-driven effort to create an open, interactive and standardized database of GPCR MD simulations.
Indexed as
Molecular Dynamics SimulationSoftwareMetabolomeModels, MolecularProtein ConformationReceptors, G-Protein-CoupledReceptors, G-Protein-Coupled
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32661425What OpenQuestion holds
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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.