| Project/Area Number |
22KJ2450
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| Project/Area Number (Other) |
22J13006 (2022)
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| Research Category |
Grant-in-Aid for JSPS Fellows
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| Allocation Type | Multi-year Fund (2023)
Single-year Grants (2022) |
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| Section | 国内 |
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| Review Section |
Basic Section 61030:Intelligent informatics-related
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| Research Institution | Kyushu University |
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Principal Investigator |
IVONINA Mariia 九州大学, 総合理工学府, 特別研究員(PD)
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| Project Period (FY) |
2023-03-08 – 2024-03-31
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| Project Status |
Completed (Fiscal Year 2023)
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| Budget Amount *help |
¥1,700,000 (Direct Cost: ¥1,700,000)
Fiscal Year 2023: ¥1,040,000 (Direct Cost: ¥800,000、Indirect Cost: ¥240,000)
Fiscal Year 2022: ¥900,000 (Direct Cost: ¥900,000)
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| Keywords | SARS-CoV-2 / Methylated DNA / TS/TB / Molecular Dynamics / Binding energy / DNA mutations / O6-methylguanine / Quantum chemistry / TS/TB analysis / Orbital interactions |
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| Outline of Research at the Start |
I will create a computer model of DNA containing mutations and special ligands that can bind to mutations. Then I will collect data on the DNA-ligand interaction and analyze it using quantum chemistry and machine learning. Finally, I will design drug molecules that can recognize dangerous mutations.
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| Outline of Annual Research Achievements |
In FY2023, we optimized the TS/TB algorithm and developed TS/TB-based binding energy decomposition analysis (TS/TB-EDA). This approach was successfully used to identify the primary cause of mutations in methylated DNA. The results will be published as soon as ELG-TS/TB combined technique is patented. Another research target, SARS-CoV-2 RNA, was studied while visiting Stockholm University from December 2023 to February 2024 and receiving guidance from a local research group on how to analyze large-scale biomolecules by MD calculations. As a result, the shape of SARS-CoV-2 RNA pseudoknot was obtained using MD. The interaction of pseudoknots with drug molecules was also studied. Next, the TS/TB-EDA will be applied to reveal driving force of interaction between pseudoknot and drug molecules.
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