通过高分辨率光谱和水的 MD 结构特征分析在双链 DNA 的主链磷酸盐周围观察到的水的超流动水和拉曼 2900 cm–1 峰带,The Journal of Physical Chemistry B

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通过高分辨率光谱和水的 MD 结构特征分析在双链 DNA 的主链磷酸盐周围观察到的水的超流动水和拉曼 2900 cm–1 峰带
The Journal of Physical Chemistry B ( IF 2.8 ) Pub Date : 2022-12-27 , DOI: 10.1021/acs.jpcb.2c06952
Makoto Suzuki _{1,

2} , Akira Tsuchiko ₂ , Yoshiyuki Tanaka ₃ , Nobuyuki Matubayasi ₄ , George Mogami ₂ , Nobuyuki Uozumi ₂ , Satoshi Takahashi ₁

Affiliation

双链 (ds) 10 聚体 DNA 溶液中水的微波介电弛豫和拉曼光谱的高分辨率测量表明存在超流动水 (HMW) 和显着的 OH 伸缩带出现在 2500 到 3100 的范围内cm ^–1，这里称为 LA 波段，位于水的主要 OH 伸缩带的低波数尾部。磷酸盐或三（羟甲基）氨基甲烷 (TRIS) 缓冲液中双链 10 聚体 DNA 的拉曼散射强度定量表明，LA 带由每个双链 10 聚体 DNA 2000-3000 个水分子形成，表明集体 OH 伸缩振动主链磷酸氧原子周围的水分子。_{加入 2 mM MgCl 2}后，10 mM TRIS 中 ds 10-mer DNA 的 LA 条带强度增加和减少了 30%和 2 mM CaCl ₂，分别。在 0.14 M KCl 存在下，LA 带强度和添加 Mg(II) 或 Ca(II) 离子对带强度的影响得以保持；然而，二价阳离子引起的变化减少了一半。ds 10 聚体 DNA 的主链磷酸基团周围的水分子的分子动力学计算表明存在高密度水和水密度波动的宽区域，表明它们分别对应于 HMW 和 LA 带。

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Hyper-mobile Water and Raman 2900 cm–1 Peak Band of Water Observed around Backbone Phosphates of Double Stranded DNA by High-Resolution Spectroscopies and MD Structural Feature Analysis of Water

High-resolution measurements of microwave dielectric relaxation and Raman spectroscopies for waters in double-stranded (ds) 10-mer DNA solution revealed the presence of hyper-mobile water (HMW) and a marked OH stretching band appearing in the range from 2500 to 3100 cm^–1, here called the LA band, at the low wavenumber tail of the major OH stretching band of water. Quantitation of the Raman scattering intensity for ds 10-mer DNA in phosphate or tris(hydroxymethyl)aminomethane (TRIS) buffers showed that the LA band was formed by 2000–3000 water molecules per ds 10-mer DNA, indicating collective OH stretching vibrations of water molecules around the backbone phosphate oxygen atoms. The LA band intensity of ds 10-mer DNA in 10 mM TRIS increased and decreased by 30% with the addition of 2 mM MgCl₂ and 2 mM CaCl₂, respectively. The LA band intensity and the effect of adding Mg(II) or Ca(II) ions to the band intensity were maintained in the presence of 0.14 M KCl; however, the changes induced by the divalent cations were reduced by half. Molecular dynamics calculations of water molecules around the backbone phosphate groups of ds 10-mer DNA indicate the presence of high-density water and broad regions of fluctuating water density, suggesting that they correspond to HMW and the LA band, respectively.

更新日期：2022-12-27

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