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Quantum Post- Lock and Key Descriptor Dataset

By Ross Douglas Hoehn

Version 2.0

License

DOI

10.7277/9NNG-HW92

Category

Chemistry

Principle Investigator (PI)

Ross Douglas Hoehn

Published on

Aug 03, 2020

Abstract

The Generic G-Protein Coupled Receptor (GPCR) is a specific type of protein on a cell wall responsible for transmuting extracellular signals to intra-cellular actions. These receptors are responsible for the majority of intercellular signaling within the human body, including, and especially, neurotransmitters. Specific chemical species are permitted to bind with the GPCRs, like a key fitting into a lock. Compounds can vary in shape, size, and chemical properties. There are many different types of receptors, and they are typically classified by their natural (endogenous) chemical species which binds to them – and thusly activates them. This project looks at a possible activation mechanism for these receptors. Since the activation method is general for all GPCRs, we look at different receptor classes. The classes investigated in this study are the Cases within the DEEDS dataset, and each class has example chemicals which interact with the receptor: Case 1. 5-HT2A receptor binder: Antagonists: Risperidon, Olanzapine, LY-367265, MDL-100907l Case 2. HT2C receptor binder: DOX Class of Agonist: DOC, DOI, DOB & Ergot Class of Agonist: DAM-57, LSD Case 3. β2 receptor binder: Antagonist: Norepinephrine & Agonist: Epinephrine, Isoprenaline. Gaussian software input files for the study of each example chemical were uploaded to DEEDS and annotated. Gaussian (2009 E.01 and 2016 A.03) was launched from DEEDS and executed on Purdue University HPC clusters, with output log and checkpoint files automatically uploaded to the DEEDS dataset. Code written by this author automatically post-processed Gaussian log file following successful runs. The post-processor software extracted thermochemical, vibrational, and charge data for users to review (as CSV files) and P-depolarization spectrum for visualization (as plots). All input, output and post-processed data have been uploaded by receptor binder case and chemical, and all files are included in this dataset for exploration. All data files and plots are classified and fully annotated. Click the Explore button to view, search, filter, explore, visualize or download data. On the Explore viewer, click "How to use this dataset?" for search instructions.

Cite this work

  • Ross Douglas Hoehn (2020), "Quantum Post- Lock and Key Descriptor Dataset," https://datacenterhub.org/deedsdv/publications/view/124.

Keywords

Generic G-Protein Coupled Receptor, Gaussian, Agonist, Antagonist