e9c6f6b548877678126826abf033c5f1 NatCom_a2025v16p2020.pdf 24e7bd205c7fc24bef93679ec82148003b9f539d NatCom_a2025v16p2020.pdf 601a635bfaa4119984b49e8b461aa35afa267182dc225e12fb7f1b1bf8a3f660 NatCom_a2025v16p2020.pdf Title: Large scale investigation of GPCR molecular dynamics data uncovers allosteric sites and lateral gateways Subject: Nature Communications, doi:10.1038/s41467-025-57034-y Keywords: Author: David Aranda-García Creator: Springer Producer: iText® 5.3.5 ©2000-2012 1T3XT BVBA (SPRINGER SBM; licensed version) CreationDate: Thu Feb 27 12:54:36 2025 CET ModDate: Thu Feb 27 15:32:59 2025 CET Custom Metadata: yes Metadata Stream: yes Tagged: no UserProperties: no Suspects: no Form: AcroForm JavaScript: no Pages: 17 Encrypted: no Page size: 595.276 x 790.866 pts Page rot: 0 File size: 3766296 bytes Optimized: no PDF version: 1.4 name type encoding emb sub uni object ID ------------------------------------ ----------------- ---------------- --- --- --- --------- 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title_link Children: Item: Title: Results Destination: A1 Children: Item: Title: A comprehensive dataset with a large diversity in receptor and ligand types Destination: B1 Item: Title: GPCRs are flexible molecules with local breathing motions at the nano- to microsecond timescale Destination: B2 Item: Title: Lipid insertion into the receptor core is a persistent phenomenon in GPCRs Destination: B3 Item: Title: Computer simulations recover lipid insertions observed in experimental structure Destination: B4 Item: Title: Lipid insertion sites are hotspots for allosteric modulation of GPCRs Destination: B5 Item: Title: Lipids dynamics reveal lateral gateways into the receptor core Destination: B6 Item: Title: Allosteric sites and lateral channels are often hidden but can be disclosed by lipid dynamics Destination: B7 Item: Title: Discussion Destination: A2 Item: Title: Methods Destination: A3 Children: Item: Title: Structure selection and curation Destination: B8 Item: Title: Simulation protocol Destination: B9 Item: Title: Conformational sampling Destination: B10 Item: Title: Estimation of state transition rates between closed, intermediate, and open GPCR states Destination: B11 Item: Title: Lipid insertions Destination: B12 Item: Title: Reporting summary Destination: B13 Item: Title: Data availability Destination: M1 Item: Title: Code availability Destination: M2 Item: Title: References Destination: A4 Item: Title: Acknowledgements Destination: A5 Item: Title: Author contributions Destination: A6 Item: Title: Competing interests Destination: A7 Item: Title: Additional information Destination: M3 Info: Title: Large scale investigation of GPCR molecular dynamics data uncovers allosteric sites and lateral gateways Author: David Aranda-García Subject: Nature Communications, doi:10.1038/s41467-025-57034-y Keywords: Creator: Springer Producer: iText® 5.3.5 ©2000-2012 1T3XT BVBA (SPRINGER SBM; licensed version) CreationDate: Thu Feb 27 13:24:36 CET 2025 ModDate: Thu Feb 27 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Jacquemard Jakub Jakowiecki Willem Jespers Mireia Jiménez-Rosés Víctor Jun-Yu-Lim Alessandro Nicoli Urszula Orzel Aida Shahraki Johanna K. S. Tiemann Vicente Ledesma-Martin Francho Nerín-Fonz Sergio Suárez-Dou Oriol Canal Gáspár Pándy-Szekeres Jiafei Mao David E. Gloriam Esther Kellenberger Dorota Latek Ramon Guixà-González Hugo Gutiérrez-de-Terán Irina G. Tikhonova Peter W. Hildebrand Marta Filizola M. Madan Babu Antonella Di Pizio Slawomir Filipek Peter Kolb Arnau Cordomi Toni Giorgino Maria Marti-Solano Jana Selent Springer US Nature Communications, doi:10.1038/s41467-025-57034-y 10.1038/s41467-025-57034-y http://dx.doi.org/10.1038/s41467-025-57034-y journal Nature Communications © 2025, The Author(s) 2041-1723 10.1038/s41467-025-57034-y springer.com springerlink.com 2010-04-23 True 10.1038/s41467-025-57034-y springer.com springerlink.com Springer 2025-02-27T15:32:59+01:00 2025-02-27T17:24:36+05:30 2025-02-27T15:32:59+01:00 True VoR uuid:fb2571e7-4c77-4144-8576-1cc78d6ec327 uuid:e675d5e4-66c3-4b15-b379-42c3b09b76e2 default 1 converted uuid:bb73c1a3-f52f-41d1-af53-5d7d3174856c converted to PDF/A-2b pdfToolbox 2025-02-27T17:26:23+05:30 2 B Mariona Torrens-Fontanals http://orcid.org/0000-0001-6233-8945 Adrian García-Recio http://orcid.org/0000-0002-7143-9075 Brian Medel-Lacruz http://orcid.org/0000-0003-2831-7731 Miguel Dieguez-Eceolaza http://orcid.org/0009-0008-9169-6416 David Sotillo-Nuñez http://orcid.org/0009-0006-6414-8970 Tianyi Ding http://orcid.org/0000-0002-1989-3705 Célien Jacquemard http://orcid.org/0000-0002-9633-3429 Willem Jespers http://orcid.org/0000-0002-4951-9220 Mireia Jiménez-Rosés http://orcid.org/0000-0002-4049-8670 Alessandro Nicoli http://orcid.org/0000-0001-6177-9749 Johanna K. 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