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Insights into the detection of mutations and epigenetic markers using diamondoid-functionalized sensors

机译：使用DiamondOid官能化传感器检测突变和表观遗传标记的洞察

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摘要

Nanogaps functionalized with small diamond-like particles, diamondoids, have been shown to effectively distinguish between different DNA nucleotides. Here, we focus on the detection of mutations and epigenetic markers using such devices. Based on quantum mechanical simulations within the density functional theory approach coupled with the non-equilibrium Green's function scheme, we provide deeper insight into the inherent differences in detecting modified nucleotides. Our results strongly underline the influence of the type of functionalization molecule of the nanogap, as well its conformational details within the nanogap, on the sensing efficiency of the device. The electronic features for the mutations and epigenetic markers are compared to those for the respective canonical nucleotides that are detected by different devices. The calculations directly correlate the structural and electronic properties of the different nucleotides with the electronic transmission across the diamondoid-based device. The latter was found to be controlled by the functionalizing molecule and its binding to the nucleotides. We report on the direct connection of these characteristics to the sensitivity of the diamondoid-functionalized nanogaps, which could eventually be embedded in a nanopore device, and discuss the implications for DNA sensing.
机译：已显示用小型金刚石状颗粒，类氨基醇官能化的Nanogaps有效地区分不同的DNA核苷酸。这里，我们专注于使用这种装置检测突变和表观遗传标记。基于与非平衡绿色功能方案的密度泛函理论方法内的量子力学模拟，我们深入了解检测修饰核苷酸的固有差异。我们的结果强调了Nanogap官能化分子类型的影响，以及纳米孔内的构象细节，对装置的感测效率。将突变和表观遗传标记的电子特征与由不同器件检测的各种规范核苷酸的电子特征进行比较。该计算直接将不同核苷酸的结构和电子性质与基于Diamondoid的装置的电子传输相关联。发现后者由官能化分子和其与核苷酸的结合控制。我们报告了这些特征的直接连接到Diamondoid官能化Nanogaps的敏感性，最终可以嵌入纳米孔装置中，并讨论对DNA感测的影响。

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  • 来源
    《RSC Advances》 |2017年第68期|共9页
  • 作者

    Sivaraman Ganesh; Amorim Rodrigo G.; Scheicher Ralph H.; Fyta Maria;

  • 作者单位

    Univ Stuttgart Inst Computat Phys Stuttgart Germany;

    Uppsala Univ Dept Phys &

    Astron Div Mat Theory Uppsala Sweden;

    Uppsala Univ Dept Phys &

    Astron Div Mat Theory Uppsala Sweden;

    Univ Stuttgart Inst Computat Phys Stuttgart Germany;

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  • 正文语种 eng
  • 中图分类 化学;
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