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首页> 外文期刊>Physical review. B, Condensed Matter And Materals Physics >Interbase electronic coupling for transport through DNA
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Interbase electronic coupling for transport through DNA

机译：碱基间电子偶联，可通过DNA转运

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摘要

We develop an approach to derive single-state tight-binding (SSTB) model for electron transport in the vicinity of valence-conduction bands of poly(G)-poly(C) and poly(A)-poly(T) DNA. The SSTB parameters are derived from first principles and are used to model charge transport through finite length DNA. We investigate the rigor of reducing the full DNA Hamiltonian to SSTB model. While the transmission coefficient spectrum is preserved, its position shifts in energy. Thymine is poorly represented and its peak height is substantially reduced. This is attributed to the abstraction of the HOMO-LUMO (HOMO, highest occupied molecular orbital; LUMO, lowest unoccupied molecular orbital) coupling to other eigenstates in the nearest-neighbor DNA bases, and can be corrected within second-order time-independent perturbation theory. Interstrand charge transport has also been analyzed and it is found that hopping to the nearest neighbor in the complementary strand is the most important process except in the valence band of poly(G)-poly(C), where hopping to the second nearest neighbor between 3′-ends is the most dominant process. As a result, transport between 3′-ends and 5′-ends in the vicinity of valence band of poly(G)-poly(C) is asymmetric.
机译：我们开发了一种方法来导出单态紧密结合（SSTB）模型，用于电子在poly（G）-poly（C）和poly（A）-poly（T）DNA的价导带附近传输。 SSTB参数源自第一个原理，用于模拟通过有限长度DNA的电荷传输。我们研究了将完整的DNA哈密顿量减少为SSTB模型的严格性。在保留透射系数谱的同时，其能量位置发生了变化。胸腺嘧啶含量低，峰高大大降低。这归因于与最近邻DNA碱基中其他本征态偶联的HOMO-LUMO（HOMO，最高占据的分子轨道； LUMO，最低未占据的分子轨道）的抽象，并且可以在不依赖于时间的二阶扰动中进行校正理论。还分析了链间电荷传输，发现跳到互补链中最近的邻居是最重要的过程，除了在poly（G）-poly（C）的价带中跳到第二个最近邻居之间。 3'-末端是最主要的过程。结果，在poly（G）-poly（C）的价带附近的3'末端和5'末端之间的传输是不对称的。

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