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[examples.fetch_example_data] docs
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mdciao/examples/examples.py

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@@ -424,7 +424,7 @@ def fetch_example_data(alias_or_url="b2ar@Gs",
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* 'cov19'
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* 'ghrelin@ghsr'
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* 'mor@muor'
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* 'Y1'
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* 'y1_apo'
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This data is used in the notebooks:
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* 01.Tutorial.ipynb (b2ar@Gs)
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* 04.Comparing_CGs_Flares.ipynb (cov19)
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* 07.EGFR Kinase Inhibitors.ipynb (EGFR)
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* 08.Manuscript.ipynb (b2ar@Gs)
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* 09.Consensus_labels.ipynb (ghrelin@ghsr,b2ar@Gs,mor@muor,Y1)
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* 09.Consensus_labels.ipynb (ghrelin@ghsr,b2ar@Gs,mor@muor,y1_apo)
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which can all be run locally issuing,
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from the CLI:
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* Analysis of the Dynamics of the Human Growth Hormone Secretagogue Receptor Reveals Insights into the Energy Landscape of the Molecule
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A. A. Smith, E. M. Pacull, S. Stecher, P. W. Hildebrand, A. Vogel, D. Huster
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Angew. Chem. Int. Ed. 2023, 62, e202302003
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Angew. Chem. Int. Ed. 2023, 62, e202302003 `<https://doi.org/10.1002/anie.202302003>`_
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* Y1 : https://proteinformatics.uni-leipzig.de/mdciao/y1_apo.zip
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* y1_apo : https://proteinformatics.uni-leipzig.de/mdciao/y1_apo.zip
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Neuropeptide Y receptor type 1, Y1 receptor for short, in apo form.
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Provided kindly by Dr. A. Vogel (1 traj, ca. 11 MB, 528 frames, dt = 50ns)
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For the associated publication see here:
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* Towards Probing Conformational States of Y2 Receptor Using Hyperpolarized 129Xe NMR.
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Schmidt, P.; Vogel, A.; Schwarze, B.; Seufert, F.; Licha, K.; Wycisk, V.; Kilian, W.; Hildebrand, P.W.; Mitschang, L.
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Molecules 2023, 28, 1424. [](https://doi.org/10.3390/molecules28031424)
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Molecules 2023, 28, 1424. `<https://doi.org/10.3390/molecules28031424>`_
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* mor@muor : https://proteinformatics.uni-leipzig.de/mdciao/muor_199.zip
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Active mu-opioid receptor bound to the agonist morphine (1 traj, ca. 7 MB, 400 frames, dt = 100ns).
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Kindly made available for this purpose by the GPCRmd. The GPCRmd's simulation
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report can be found [https://www.gpcrmd.org/dynadb/dynamics/id/199/](here) ,
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report can be found `here <https://www.gpcrmd.org/dynadb/dynamics/id/199/>`_ ,
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the original publication is:
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* Dynamic and Kinetic Elements of µ-Opioid Receptor Functional Selectivity.
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Kapoor, A., Martinez-Rosell, G., Provasi, D. et al.
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Sci Rep 7, 11255 (2017). [](https://doi.org/10.1038/s41598-017-11483-8)
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Sci Rep 7, 11255 (2017). `<https://doi.org/10.1038/s41598-017-11483-8>`_
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unzip : bool, or str, default is True
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Try unzipping the file after downloading. If string,

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