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2023 | 5 |
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Page 1
Deep learning-based molecular dynamics simulation for structure-based drug design against SARS-CoV-2.
Comput Struct Biotechnol J. 2022;20:5014-5027. doi: 10.1016/j.csbj.2022.09.002. Epub 2022 Sep 7.
Comput Struct Biotechnol J. 2022.
PMID: 36091720
Free PMC article.
Review.
The use of Xuanbai Chengqi decoction on monkeypox disease through the estrone-target AR interaction.
Jiao Y, Shi C, Sun Y.
Jiao Y, et al.
Front Microbiol. 2023 Sep 20;14:1234817. doi: 10.3389/fmicb.2023.1234817. eCollection 2023.
Front Microbiol. 2023.
PMID: 37808322
Free PMC article.
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The influence of single-point mutation D614G on the binding process between human angiotensin-converting enzyme 2 and the SARS-CoV-2 spike protein-an atomistic simulation study.
Shi C, Jiao Y, Yang C, Sun Y.
Shi C, et al. Among authors: jiao y.
RSC Adv. 2023 Mar 28;13(15):9800-9810. doi: 10.1039/d3ra00198a. eCollection 2023 Mar 27.
RSC Adv. 2023.
PMID: 36998522
Free PMC article.
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Impact of E484Q and L452R Mutations on Structure and Binding Behavior of SARS-CoV-2 B.1.617.1 Using Deep Learning AlphaFold2, Molecular Docking and Dynamics Simulation.
Jiao Y, Xing Y, Sun Y.
Jiao Y, et al.
Int J Mol Sci. 2023 Jul 17;24(14):11564. doi: 10.3390/ijms241411564.
Int J Mol Sci. 2023.
PMID: 37511322
Free PMC article.
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Unraveling the Role of Scutellaria baicalensis for the Treatment of Breast Cancer Using Network Pharmacology, Molecular Docking, and Molecular Dynamics Simulation.
Jiao Y, Shi C, Sun Y.
Jiao Y, et al.
Int J Mol Sci. 2023 Feb 10;24(4):3594. doi: 10.3390/ijms24043594.
Int J Mol Sci. 2023.
PMID: 36835006
Free PMC article.
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Fast end-to-end surface interpretation of SARS-CoV-2 variants by differentiable molecular surface interaction fingerprinting method.
Zheng Z, Jiao Y, You H, An J, Sun Y.
Zheng Z, et al. Among authors: jiao y.
Comput Struct Biotechnol J. 2023 Sep 28;21:4816-4824. doi: 10.1016/j.csbj.2023.09.033. eCollection 2023.
Comput Struct Biotechnol J. 2023.
PMID: 37841329
Free PMC article.
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