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Large scale investigation of GPCR molecular dynamics data uncovers allosteric sites and lateral gateways.

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Title: Large scale investigation of GPCR molecular dynamics data uncovers allosteric sites and lateral gateways.
Authors: Aranda-García D; Department of Medicine and Life Sciences, Pompeu Fabra University (UPF), Barcelona, Spain.; Research Programme on Biomedical Informatics (GRIB), Hospital del Mar Medical Research Institute (IMIM), Barcelona, Spain., Stepniewski TM; Research Programme on Biomedical Informatics (GRIB), Hospital del Mar Medical Research Institute (IMIM), Barcelona, Spain.; InterAx Biotech AG, Villigen, Switzerland., Torrens-Fontanals M; Department of Medicine and Life Sciences, Pompeu Fabra University (UPF), Barcelona, Spain.; Acellera Labs, Barcelona, Spain., García-Recio A; Research Programme on Biomedical Informatics (GRIB), Hospital del Mar Medical Research Institute (IMIM), Barcelona, Spain., Lopez-Balastegui M; Department of Medicine and Life Sciences, Pompeu Fabra University (UPF), Barcelona, Spain.; Research Programme on Biomedical Informatics (GRIB), Hospital del Mar Medical Research Institute (IMIM), Barcelona, Spain., Medel-Lacruz B; Department of Medicine and Life Sciences, Pompeu Fabra University (UPF), Barcelona, Spain.; Research Programme on Biomedical Informatics (GRIB), Hospital del Mar Medical Research Institute (IMIM), Barcelona, Spain., Morales-Pastor A; Department of Medicine and Life Sciences, Pompeu Fabra University (UPF), Barcelona, Spain.; Research Programme on Biomedical Informatics (GRIB), Hospital del Mar Medical Research Institute (IMIM), Barcelona, Spain., Peralta-García A; Department of Medicine and Life Sciences, Pompeu Fabra University (UPF), Barcelona, Spain., Dieguez-Eceolaza M; Department of Medicine and Life Sciences, Pompeu Fabra University (UPF), Barcelona, Spain.; Research Programme on Biomedical Informatics (GRIB), Hospital del Mar Medical Research Institute (IMIM), Barcelona, Spain., Sotillo-Nuñez D; Department of Medicine and Life Sciences, Pompeu Fabra University (UPF), Barcelona, Spain., Ding T; School of Pharmacy, Medical Biology Centre, Queen's University Belfast, Belfast, Northern Ireland, UK., Drabek M; Department of Pharmaceutical Chemistry, University of Marburg, Marburg, Germany., Jacquemard C; Laboratoire d'Innovation Thérapeutique, University of Strasbourg, Strasbourg, France., Jakowiecki J; Faculty of Chemistry, University of Warsaw, Warsaw, Poland.; Biological and Chemical Research Centre, University of Warsaw, Warsaw, Poland., Jespers W; Division of Drug Discovery and Safety, Leiden Academic Centre for Drug Research, Leiden University, Leiden, The Netherlands., Jiménez-Rosés M; Centre of Membrane Proteins and Receptors (COMPARE), University of Birmingham and University of Nottingham, Birmingham and Nottingham, Midlands, UK.; Sygnature Discovery Ltd., Nottingham, UK., Jun-Yu-Lim V; Department of Pharmaceutical Chemistry, University of Marburg, Marburg, Germany., Nicoli A; Leibniz Institute for Food Systems Biology at the Technical University of Munich, Freising, Germany., Orzel U; Faculty of Chemistry, University of Warsaw, Warsaw, Poland.; Biological and Chemical Research Centre, University of Warsaw, Warsaw, Poland., Shahraki A; Department of Pharmaceutical Chemistry, University of Marburg, Marburg, Germany., Tiemann JKS; Medizinische Fakultät, Institut für Medizinische Physik und Biophysik, Universität Leipzig, Leipzig, Germany., Ledesma-Martin V; Department of Medicine and Life Sciences, Pompeu Fabra University (UPF), Barcelona, Spain., Nerín-Fonz F; Department of Medicine and Life Sciences, Pompeu Fabra University (UPF), Barcelona, Spain., Suárez-Dou S; Department of Medicine and Life Sciences, Pompeu Fabra University (UPF), Barcelona, Spain., Canal O; Department of Medicine and Life Sciences, Pompeu Fabra University (UPF), Barcelona, Spain., Pándy-Szekeres G; Department of Drug Design and Pharmacology, University of Copenhagen, Copenhagen, Denmark.; Medicinal Chemistry Research Group, HUN-REN Research Center for Natural Sciences, Budapest, Hungary., Mao J; Beijing National Laboratory for Molecular Sciences (BNLMS) and Center for Physicochemical Analysis and Measurement, Institute of Chemistry Chinese Academy of Science (ICCAS), Beijing, China., Gloriam DE; Department of Drug Design and Pharmacology, University of Copenhagen, Copenhagen, Denmark., Kellenberger E; Laboratoire d'Innovation Thérapeutique, University of Strasbourg, Strasbourg, France., Latek D; Faculty of Chemistry, University of Warsaw, Warsaw, Poland., Guixà-González R; Department of Biological Chemistry, Institute for Advanced Chemistry of Catalonia (IQAC-CSIC), Barcelona, Spain., Gutiérrez-de-Terán H; Department of Cell and Molecular Biology, Uppsala University, Biomedical Center, Uppsala, Sweden.; Research Center in Nanomaterials and Nanotechnology (CINN/CSIC) and Health Institute of Principado de Asturias (ISPA), Oviedo, Asturias, Spain., Tikhonova IG; School of Pharmacy, Medical Biology Centre, Queen's University Belfast, Belfast, Northern Ireland, UK., Hildebrand PW; Institute of Medical Physics and Biophysics, Medical University Leipzig, Leipzig, Sachsen, Germany., Filizola M; Department of Pharmacological Sciences, Icahn School of Medicine at Mount Sinai, New York, NY, USA., Babu MM; Department of Structural Biology and Center of Excellence for Data Driven Discovery, St. Jude Children's Research Hospital, Memphis, TN, USA., Di Pizio A; Leibniz Institute for Food Systems Biology at the Technical University of Munich, Freising, Germany.; Chemoinformatics and Protein Modelling, TUM School of Life Sciences, Technical University of Munich, Freising, Germany., Filipek S; Faculty of Chemistry, University of Warsaw, Warsaw, Poland., Kolb P; Department of Pharmaceutical Chemistry, University of Marburg, Marburg, Germany., Cordomi A; Department of Biochemistry and Molecular Biology, Faculty of Biosciences, Universitat Autònoma de Barcelona (UAB), Cerdanyola del Vallès, Spain., Giorgino T; Institute of Biophysics (IBF-CNR), National Research Council of Italy, Milano, Italy.; Department of Biosciences, University of Milan, Milan, Italy., Marti-Solano M; Department of Pharmacology, University of Cambridge, Cambridge, UK., Selent J; Department of Medicine and Life Sciences, Pompeu Fabra University (UPF), Barcelona, Spain. jana.selent@upf.edu.; Research Programme on Biomedical Informatics (GRIB), Hospital del Mar Medical Research Institute (IMIM), Barcelona, Spain. jana.selent@upf.edu.
Source: Nature communications [Nat Commun] 2025 Feb 27; Vol. 16 (1), pp. 2020. Date of Electronic Publication: 2025 Feb 27.
Publication Type: Journal Article
Journal Info: Publisher: Nature Pub. Group Country of Publication: England NLM ID: 101528555 Publication Model: Electronic Cited Medium: Internet ISSN: 2041-1723 (Electronic) Linking ISSN: 20411723 NLM ISO Abbreviation: Nat Commun Subsets: MEDLINE
Database: MEDLINE Ultimate
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ISSN:2041-1723
DOI:10.1038/s41467-025-57034-y