Probing Multiple Core-Hole Interactions in the Nitrogen K-Edge of DNA Base Pairs by Multidimensional Attosecond X-ray Spectroscopy.A Simulation Study

Daniel M.Healion; Igor V.Schweigert; Shaul Mukamel

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Probing Multiple Core-Hole Interactions in the Nitrogen K-Edge of DNA Base Pairs by Multidimensional Attosecond X-ray Spectroscopy.A Simulation Study

机译：利用多维阿秒X射线光谱探测DNA碱基对的氮K边缘中的多个核孔相互作用。模拟研究

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Two-dimensional X-ray correlation spectroscopy(2DXCS)signals of the isolated DNA bases and Watson-Crick base pairs which contain multiple absorbing nitrogen atoms are calculated.Core-hole excited states are calculated using density functional theory with the B3LYP functional and 6-311G** basis set.Sum over states calculations of the signals reveal changes in cross-peak intensities between hydrogen-bonded and stacked base pairs.Nucleobase analogues are proposed for investigating base-stacking and hydrogen-bonding interactions.

机译：计算了分离的DNA碱基和包含多个吸收氮原子的Watson-Crick碱基对的二维X射线相关光谱（2DXCS）信号。使用密度泛函理论，B3LYP官能度和6- 311G **基集。信号的总体状态求和显示了氢键键合和堆叠碱基对之间跨峰强度的变化。提出了碱基碱基类似物用于研究碱基键合和氢键相互作用。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2008年第45期|共13页
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Daniel M.Healion; Igor V.Schweigert; Shaul Mukamel;
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1. Probing Multiple Core-Hole Interactions in the Nitrogen K-Edge of DNA Base Pairs by Multidimensional Attosecond X-ray Spectroscopy.A Simulation Study [J] . Daniel M.Healion, Igor V.Schweigert, Shaul Mukamel The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2008,第45期

机译：利用多维阿秒X射线光谱探测DNA碱基对的氮K边缘中的多个核孔相互作用。模拟研究
2. First Principles Study of Core-hole Effect on Fluorine K-edge X-ray Absorption Spectra of MgF_2 and ZnF_2 [J] . Tomoyuki Yamamoto, Teruyasu Mizoguchi, Kazuyoshi Tatsumi Materials transactions . 2004,第7期

机译：核心孔效应对MgF_2和ZnF_2的氟K边X射线吸收光谱的基本原理研究
3. X-ray absorption near edge structure of DNA bases around oxygen and nitrogen K-edge [J] . Kentaro Fujii, Ken Akamatsu, Yasuji Muramatsu, Nuclear Instruments & Methods in Physics Research. B, Beam Interactions with Materials and Atoms . 2003,第Jan期

机译：氧和氮K边缘周围DNA碱基的边缘结构附近的X射线吸收
4. Fluorescence studies with DNA probes: dynamic aspects of DNA structure and DNA-protein interactions [C] . David P. Millar, Theodore. E. Carver Fluorescence Science and Technology . 2000

机译：DNA探针的荧光研究：DNA结构的动态方面和DNA-蛋白质相互作用
5. Thermodynamics of the unfolding of a 12 base pair DNA duplex and the interaction of the LacI-DNA binding domain with weak and strong operator DNA [D] . Anderson, Melissa Ann Witmer 2008

机译：12个碱基对DNA双链体展开的热力学以及LacI-DNA结合域与弱和强操纵基因的相互作用
6. Simulation and visualization of attosecond stimulated x-ray Raman spectroscopy signals in trans-N-methylacetamide at the nitrogen and oxygen K-edges [O] . Daniel Healion, Haitao Wang, Shaul Mukamel -1

机译：在氮和氧K边缘的反式N-甲基乙酰胺中阿秒激发的X射线拉曼光谱信号的模拟和可视化
7. Simulation and visualization of attosecond stimulated x-ray Raman spectroscopy signals in trans-N-methylacetamide at the nitrogen and oxygen K-edges [O] . Daniel Healion, Haitao Wang, Shaul Mukamel 2011

机译：在氮气和氧k边缘的反式n-甲基乙酰胺中的抗秒刺激X射线拉曼光谱信号的模拟和可视化

Probing Multiple Core-Hole Interactions in the Nitrogen K-Edge of DNA Base Pairs by Multidimensional Attosecond X-ray Spectroscopy.A Simulation Study

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