3.8 Article

Data Scientific Study on Allosteric Regulation of Hemoglobin - The Role of Chloride Ion in Quaternary Structural Change-

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JOURNAL OF COMPUTER CHEMISTRY-JAPAN
卷 20, 期 3, 页码 97-99

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SOC COMPUTER CHEMISTRY, JAPAN
DOI: 10.2477/jccj.2021-0045

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Hemoglobin; Allostery regulation; Chloride ion; Bridging hydrogen bond; Time-series clustering method

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The investigation found that bridging hydrogen bonds via Cl- do not significantly contribute to the structural regulation of human adult hemoglobin.
In this letter, we investigated the contribution of bridging hydrogen bonds (BHB) via Cl- on the T-R transition of human adult hemoglobin (HbA). We applied the time-series clustering method to time-series data of the alpha beta dimer rotation angle phi and the total number of the BHBs. Compared with the above two results, we have concluded that Cl- BHBs do not significantly contribute to the structural regulation of HbA.

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