G-Protein coupled receptors: answers from simulations

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• Nicoli, A.; Dunkel, A.; Giorgino, T.; de Graaf, C.; Di Pizio, A. Classification Model for the Second Extracellular Loop of Class A GPCRs. Journal of chemical information and modeling 2022, 62, 511–522. doi:10.1021/acs.jcim.1c01056
• Gemei, M.; Talarico, C.; Brandolini, L.; Manelfi, C.; Za, L.; Bovolenta, S.; Liberati, C.; Del Vecchio, L.; Russo, R.; Cerchia, C.; Allegretti, M.; Beccari, A. R. Binding Mode Exploration of B1 Receptor Antagonists' by the Use of Molecular Dynamics and Docking Simulation-How Different Target Engagement Can Determine Different Biological Effects. International journal of molecular sciences 2020, 21, 7677. doi:10.3390/ijms21207677
• Strunecká, A.; Strunecky, O. Mechanisms of Fluoride Toxicity: From Enzymes to Underlying Integrative Networks. Applied Sciences 2020, 10, 7100. doi:10.3390/app10207100
• Söldner, C. A.; Socher, E.; Jamali, V.; Wicke, W.; Ahmadzadeh, A.; Breitinger, H.-G.; Burkovski, A.; Castiglione, K.; Schober, R.; Sticht, H. A Survey of Biological Building Blocks for Synthetic Molecular Communication Systems. IEEE Communications Surveys & Tutorials 2020, 22, 2765–2800. doi:10.1109/comst.2020.3008819
• Wifling, D.; Pfleger, C.; Kaindl, J.; Ibrahim, P.; Kling, R. C.; Buschauer, A.; Gohlke, H.; Clark, T. Basal Histamine H4 Receptor Activation: Agonist Mimicry by the Diphenylalanine Motif. Chemistry (Weinheim an der Bergstrasse, Germany) 2019, 25, 14613–14624. doi:10.1002/chem.201902801
• Ibrahim, P.; Clark, T. Metadynamics simulations of ligand binding to GPCRs. Current opinion in structural biology 2019, 55, 129–137. doi:10.1016/j.sbi.2019.04.002
• Söldner, C. A.; Socher, E.; Jamali, V.; Wicke, W.; Ahmadzadeh, A.; Breitinger, H.-G.; Burkovski, A.; Castiglione, K.; Schober, R.; Sticht, H. A Survey of Biological Building Blocks for Synthetic Molecular Communication Systems. 2019.
• Jabeen, A.; Mohamedali, A.; Ranganathan, S. Encyclopedia of Bioinformatics and Computational Biology; Elsevier, 2019; pp 252–272. doi:10.1016/b978-0-12-809633-8.20477-9
• Söldner, C. A.; Horn, A. H. C.; Sticht, H. Binding of histamine to the H1 receptor—a molecular dynamics study. Journal of molecular modeling 2018, 24, 346. doi:10.1007/s00894-018-3873-7
• Saleh, N.; Kleinau, G.; Heyder, N. A.; Clark, T.; Hildebrand, P. W.; Scheerer, P. Binding, Thermodynamics, and Selectivity of a Non-peptide Antagonist to the Melanocortin-4 Receptor. Frontiers in pharmacology 2018, 9, 560. doi:10.3389/fphar.2018.00560
• Basith, S.; Cui, M.; Macalino, S. J. Y.; Park, J.; Clavio, N. A. B.; Kang, S.; Choi, S. Exploring G protein-coupled receptors (GPCRs) ligand space via cheminformatics approaches: Impact on rational drug design. Frontiers in pharmacology 2018, 9, 128. doi:10.3389/fphar.2018.00128
• Murugesan, S.; Nirmalkar, K.; Hoyo-Vadillo, C.; García-Espitia, M.; Ramírez-Sánchez, D.; García-Mena, J. Gut microbiome production of short-chain fatty acids and obesity in children. European journal of clinical microbiology & infectious diseases : official publication of the European Society of Clinical Microbiology 2017, 37, 621–625. doi:10.1007/s10096-017-3143-0
• Saleh, N.; Ibrahim, P.; Clark, T. Differences between G‐Protein‐Stabilized Agonist–GPCR Complexes and their Nanobody‐Stabilized Equivalents. Angewandte Chemie 2017, 129, 9136–9140. doi:10.1002/ange.201702468
• Saleh, N.; Ibrahim, P.; Clark, T. Differences between G‐Protein‐Stabilized Agonist–GPCR Complexes and their Nanobody‐Stabilized Equivalents. Angewandte Chemie (International ed. in English) 2017, 56, 9008–9012. doi:10.1002/anie.201702468
• Zhang, H. Ph.D. Thesis, Nanyang Technological University, . doi:10.32657/10356/74803

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