AutoDock Vina calculations of the µ-Opioid Receptor Complexed with Carfentanil Analogs

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Description:
AutoDock Vina 1.2.3 was used to calculate binding poses and binding energies for carfentanil and its structural analogs inside the binding site of the µ-opioid receptor. All structural analogues exhibited identical binding poses to carfentanil with similar binding energies, indicating that the analogs may be biologically active. This dataset contains AutoDock Vina input files, final docked structures and binding energies, and instructions for running the calculations.
Author(s):
Wiebe, Heather

Wiebe, Heather

Vancouver Island University
0000-0002-4301-1960
Contributor(s):
Wiebe, Heather and McFarland, Dana
Source Repository:
Vancouver Island University Dataverse
Publisher(s):
Borealis
Access:
Public
URL:
https://doi.org/10.5683/SP3/W0INI6
Publication date:
2024-05-30
Subjects:
Chemistry
Keywords:
Biochemistry, Government of Canada Core Subject Thesaurus, and Natural Sciences
Identifier:
https://doi.org/10.5683/SP3/W0INI6

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Citation

APA Citation:
Wiebe, H. (2024). AutoDock Vina calculations of the µ-Opioid Receptor Complexed with Carfentanil Analogs [Data set]. Vancouver Island University Dataverse. https://doi.org/10.5683/SP3/W0INI6
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