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首页> 外文期刊>The journal of physical chemistry, B. Condensed matter, materials, surfaces, interfaces & biophysical >Size-Expanded yDNA Bases: An Ab Initio Study
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Size-Expanded yDNA Bases: An Ab Initio Study

机译：扩展大小的yDNA碱基：从头算研究

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xDNA and yDNA are new classes of synthetic nucleic acids characterized by having base-pairs with one of the bases larger than the natural congeners.Here these larger bases are called x- and y-bases.We recently investigated and reported the structural and electronic properties of the x-bases (Fuentes-Cabrera et al.J.Phys.Chem.B 2005,709,21135-21139).Here we extend this study by investigating the structure and electronic properties of the y-bases.These studies are framed within our interest that xDNA and yDNA could function as nanowires,for they could have smaller HOMO-LUMO gaps than natural DNA.The limited amount of experimental structural data in these synthetic duplexes makes it necessary to first understand smaller models and,subsequently,to use that information to build larger models.In this paper,we report the results on the chemical and electronic structure of the y-bases.In particular,we predict that the y-bases have smaller HOMO-LUMO gaps than their natural congeners,which is an encouraging result for it indicates that yDNA could have a smaller HOMO-LUMO gap than natural DNA.Also,we predict that the y-bases are less planar than the natural ones.Particularly interesting are our results corresponding to yG.Our studies show that yG is unstable because it is less aromatic and has a Coulombic repulsion that involves the amino group,as compared with a more stable tautomer.However,yG has a very small HOMO-LUMO gap,the smallest of all the size-expanded bases we have considered.The results of this study provide useful information that may allow the synthesis of an yG-mimic that is stable and has a small HOMO-LUMO gap.
机译：xDNA和yDNA是一类新型的合成核酸，其特征在于具有一对碱基对，其碱基之一大于天然同源物，此处这些较大的碱基称为x和y碱基。我们最近研究并报道了其结构和电子性质x碱基的结构（Fuentes-Cabrera等人，J.Phys.Chem.B 2005,709,21135-21139）。在此，我们通过研究y碱基的结构和电子性质来扩展这项研究。在我们的兴趣之内，xDNA和yDNA可以起纳米线的作用，因为它们的HOMO-LUMO缺口可能比天然DNA小。这些合成双链体中的实验结构数据数量有限，因此有必要首先了解较小的模型，然后使用本文将报告有关y碱基的化学和电子结构的结果。特别是，我们预测y碱基的HOMO-LUMO缺口要比其天然同类物小。一个令人鼓舞的结果是它表明yDNA的HOMO-LUMO缺口可能比天然DNA小。此外，我们预测y碱基的平面性不如天然DNA。特别有趣的是我们与yG对应的结果。我们的研究表明yG与较稳定的互变异构体相比，它不稳定，因为它不那么芳香，并且具有涉及氨基的库伦排斥。但是，yG的HOMO-LUMO间隙非常小，是我们考虑的所有尺寸扩展碱基中最小的这项研究的结果提供了有用的信息，这些信息可能允许合成稳定且具有较小HOMO-LUMO缺口的yG模拟物。

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