Increasingly accurate dynamic molecular models of G-protein coupled receptor oligomers: Panacea or Pandora's box for novel drug discovery? von Filizola, Marta

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G protein-coupled receptor oligomerization revisited: functional and pharmacological perspectives von Ferré, Sergi, Casadó, Vicent, Devi, Lakshmi A, Filizola, Marta, Jockers, Ralf, Lohse, Martin J, Milligan, Graeme, Pin, Jean-Philippe, Guitart, Xavier

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Synthetic and Receptor Signaling Explorations of the Mitragyna Alkaloids: Mitragynine as an Atypical Molecular Framework for Opioid Receptor Modulators von Kruegel, Andrew C, Gassaway, Madalee M, Kapoor, Abhijeet, Váradi, András, Majumdar, Susruta, Filizola, Marta, Javitch, Jonathan A, Sames, Dalibor

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A combination of machine learning and infrequent metadynamics to efficiently predict kinetic rates, transition states, and molecular determinants of drug dissociation from G protei... von Lamim Ribeiro, João Marcelo, Provasi, Davide, Filizola, Marta

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Can Targeting the Sodium Site via Water Molecules Lead to the Development of Safer Opioids? von Wacker, Daniel, Filizola, Marta

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The Dynamic Process of Drug–GPCR Binding at Either Orthosteric or Allosteric Sites Evaluated by Metadynamics von Schneider, Sebastian, Provasi, Davide, Filizola, Marta

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Molecular mechanism of setron-mediated inhibition of full-length 5-HT3A receptor von Basak, Sandip, Gicheru, Yvonne, Kapoor, Abhijeet, Mayer, Megan L., Filizola, Marta, Chakrapani, Sudha

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Showcasing modern molecular dynamics simulations of membrane proteins through G protein-coupled receptors von Johnston, Jennifer M, Filizola, Marta

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Impact of Lipid Composition and Receptor Conformation on the Spatio-temporal Organization of μ-Opioid Receptors in a Multi-component Plasma Membrane Model von Marino, Kristen A, Prada-Gracia, Diego, Provasi, Davide, Filizola, Marta

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Kinetic and thermodynamic insights into sodium ion translocation through the μ-opioid receptor from molecular dynamics and machine learning analysis von Hu, Xiaohu, Wang, Yibo, Hunkele, Amanda, Provasi, Davide, Pasternak, Gavril W, Filizola, Marta

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High-resolution structures of multiple 5-HT3AR-setron complexes reveal a novel mechanism of competitive inhibition von Basak, Sandip, Kumar, Arvind, Ramsey, Steven, Gibbs, Eric, Kapoor, Abhijeet, Filizola, Marta, Chakrapani, Sudha

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Structure-based characterization of novel TRPV5 inhibitors von Hughes, Taylor Et, Del Rosario, John Smith, Kapoor, Abhijeet, Yazici, Aysenur Torun, Yudin, Yevgen, Fluck, 3rd, Edwin C, Filizola, Marta, Rohacs, Tibor, Moiseenkova-Bell, Vera Y

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Dopamine D2 receptors form higher order oligomers at physiological expression levels von Guo, Wen, Urizar, Eneko, Kralikova, Michaela, Mobarec, Juan Carlos, Shi, Lei, Filizola, Marta, Javitch, Jonathan A

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Metadynamics simulations leveraged by statistical analyses and artificial intelligence-based tools to inform the discovery of G protein-coupled receptor ligands von Salas-Estrada, Leslie, Fiorillo, Bianca, Filizola, Marta

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Preferred supramolecular organization and dimer interfaces of opioid receptors from simulated self-association von Provasi, Davide, Boz, Mustafa Burak, Johnston, Jennifer M, Filizola, Marta

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Assessing the relative stability of dimer interfaces in g protein-coupled receptors von Johnston, Jennifer M, Wang, Hao, Provasi, Davide, Filizola, Marta

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Differences in interactions between transmembrane domains tune the activation of metabotropic glutamate receptors von Thibado, Jordana K, Tano, Jean-Yves, Lee, Joon, Salas-Estrada, Leslie, Provasi, Davide, Strauss, Alexa, Marcelo Lamim Ribeiro, Joao, Xiang, Guoqing, Broichhagen, Johannes, Filizola, Marta, Lohse, Martin J, Levitz, Joshua

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Burkholderia cenocepacia epigenetic regulator M.BceJIV simultaneously engages two DNA recognition sequences for methylation von Quintana-Feliciano, Richard, Kottur, Jithesh, Ni, Mi, Ghosh, Rikhia, Salas-Estrada, Leslie, Ahlsen, Goran, Rechkoblit, Olga, Shapiro, Lawrence, Filizola, Marta, Fang, Gang, Aggarwal, Aneel K.

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Insights From Molecular Dynamics Simulations of a Number of G-Protein Coupled Receptor Targets for the Treatment of Pain and Opioid Use Disorders von Ribeiro, João Marcelo Lamim, Filizola, Marta

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Ligand-induced modulation of the free-energy landscape of G protein-coupled receptors explored by adaptive biasing techniques von Provasi, Davide, Artacho, Marta Camacho, Negri, Ana, Mobarec, Juan Carlos, Filizola, Marta

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