ATP 和 ATP-Zn2+ 复合物在溶液中的结构与动力学

IF 4.8 2区 化学 Q2 CHEMISTRY, PHYSICAL
Emma Rossi, Achintya Kundu, Alberta Ferrarini, Thomas Elsaesser, Marialore Sulpizi
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引用次数: 0

摘要

尽管 ATP 在生命和类人工生命应用中起着至关重要的作用,但与它的功能有关的基本方面,如它的构象特性及其与水和离子的相互作用,仍然不清楚。在这里,我们通过将线性和二维红外光谱与 ab initio 分子动力学相结合,详细描述了 ATP 中磷酸基团的振动光谱及其在水中与 Zn2+ 复合物的振动光谱。我们的研究强调了构象紊乱和溶解动力学的作用,超越了谐波常模分析,并揭示了电子和环境效应调节磷酸振动之间耦合的复杂情景。我们发现βγ-配位模式和αβγ-三配位模式是 Zn2+ 的优先配位模式,这与文献中提出的 Mg2+ 配位模式相同,尽管这一结论是通过不同的光谱解释得出的。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

Structure and Dynamics of ATP and the ATP–Zn2+ Complex in Solution

Structure and Dynamics of ATP and the ATP–Zn2+ Complex in Solution
Despite the crucial role of ATP in life and artificial life-like applications, fundamental aspects relevant to its function, such as its conformational properties and its interaction with water and ions, remain unclear. Here, by integrating linear and two-dimensional infrared spectroscopy with ab initio molecular dynamics, we provide a detailed characterization of the vibrational spectra of the phosphate groups in ATP and in its complex with Zn2+ in water. Our study highlights the role of conformational disorder and solvation dynamics, beyond the harmonic normal-mode analysis, and reveals a complex scenario in which electronic and environmental effects tune the coupling between phosphate vibrations. We identify βγ-bidentate and αβγ-tridentate modes as the preferential coordination modes of Zn2+, as was proposed in the literature for Mg2+, although this conclusion is reached by a different spectral interpretation.
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来源期刊
The Journal of Physical Chemistry Letters
The Journal of Physical Chemistry Letters CHEMISTRY, PHYSICAL-NANOSCIENCE & NANOTECHNOLOGY
CiteScore
9.60
自引率
7.00%
发文量
1519
审稿时长
1.6 months
期刊介绍: The Journal of Physical Chemistry (JPC) Letters is devoted to reporting new and original experimental and theoretical basic research of interest to physical chemists, biophysical chemists, chemical physicists, physicists, material scientists, and engineers. An important criterion for acceptance is that the paper reports a significant scientific advance and/or physical insight such that rapid publication is essential. Two issues of JPC Letters are published each month.
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