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| Format: | Recurso digital |
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Zenodo
2025
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| Online Access: | https://doi.org/10.5281/zenodo.17643515 |
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| _version_ | 1866902245869617152 |
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| author | Mallawarachchi, Samavath Nangia, Aayushi Ibrahim, Jasim Haq, Aadhil Fernando, Sandun King, Maria |
| author_facet | Mallawarachchi, Samavath Nangia, Aayushi Ibrahim, Jasim Haq, Aadhil Fernando, Sandun King, Maria |
| contents | <p>Molecular dynamics trajectory videos for common vape juice components (menthol, nicotine, capsaicin, acrolein and formaldehyde) complexed with human ACE2 receptor. These videos show that menthol and capsaicin demonstrate stable binding to the Zn2+ binding active site of ACE2, while formaldehyde and acrolein move out of the catalytic pocket. Nicotine deviates from the original binding location, but remains within the overall catalytic pocket. This is supporting information for the study "Evaluation of Molecular Interactions of Vaping Juice Components with ACE2 Receptors"</p> |
| format | Recurso digital |
| id | zenodo_https___doi_org_10_5281_zenodo_17643515 |
| institution | Zenodo |
| language | |
| publishDate | 2025 |
| publisher | Zenodo |
| record_format | zenodo |
| spellingShingle | Molecular dynamics trajectories of common vape juice components complexed with human ACE2 protein – for the Study "Evaluation of Molecular Interactions of Vaping Juice Components with ACE2 Receptor" Mallawarachchi, Samavath Nangia, Aayushi Ibrahim, Jasim Haq, Aadhil Fernando, Sandun King, Maria <p>Molecular dynamics trajectory videos for common vape juice components (menthol, nicotine, capsaicin, acrolein and formaldehyde) complexed with human ACE2 receptor. These videos show that menthol and capsaicin demonstrate stable binding to the Zn2+ binding active site of ACE2, while formaldehyde and acrolein move out of the catalytic pocket. Nicotine deviates from the original binding location, but remains within the overall catalytic pocket. This is supporting information for the study "Evaluation of Molecular Interactions of Vaping Juice Components with ACE2 Receptors"</p> |
| title | Molecular dynamics trajectories of common vape juice components complexed with human ACE2 protein – for the Study "Evaluation of Molecular Interactions of Vaping Juice Components with ACE2 Receptor" |
| url | https://doi.org/10.5281/zenodo.17643515 |