聚糖DNA分子(dA)-Poli(dT)电子状态的长久化和密度的变化

Efta Yudiarsah, Andi Muhammad Risqi
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引用次数: 0

摘要

在不同的磁场条件下,计算了不同温度下Poly(dA)-Poly(dT) DNA分子中电子的定位长度和态密度(DOS)。计算是在由腺嘌呤(a)和胸腺嘧啶(T)核碱基和糖-磷酸主链组成的DNA分子模型上进行的。采用半经验的Slater-Koster理论和引入温度和磁场影响的Peierls相位因子的紧密结合哈密顿方法对DNA分子进行了建模。在该模型中,电子可以在核碱基位点、后碱基位点以及主碱基位点和核碱基位点之间移动。局域化长度由最小李雅普诺夫指数得到,该指数采用传递矩阵x法和Gram-Schmidt ort归一化过程计算。考虑到DNA分子两端金属电极的存在,用格林函数法计算了DOS。磁场作用下电子波相的变化会引起定位长度和DOS的变化。在研究中使用的两种温度下都观察到这种变化,但较低温度下的变化大于较高温度下的变化。热激振动扭转运动扰动了DNA分子中的电子运动,使得磁场对电子在较高温度下的定位长度和DOS的影响变小。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Perubahan Panjang Lokalisasi dan Kerapatan Keadaan Elektron pada Molekul DNA Poli(dA)-Poli(dT) Karena Medan Magnet
The localization length and the Density Of State (DOS) of electron in a Poly(dA)-Poly(dT) DNA molecule at two temperatures have been calculated for several values of magnetic field. The calculation are carried out on a DNA molecule model that consists of adenine (A) and Thymine (T) nucleobases and sugar-phosphate backbone . The DNA molecule is modeled in tight binding Hamiltonian approach with semi empiri cal Slater-Koster theory and Peierls phase factor for introducing the effect of temperature and magnetic field, respectively . In the model, electron is allowed to move between nucleobase sites, backbode sites, and between backbone site and nucleobase site. The localization length is obtained from the smallest Lyapunov exponent which is calculated using transfer matri x method along with Gram-Schmidt ort h onormali zation procedure . The DOS is calculated using Green ’s function method by taking into account the presence of metallic electrode at both ends of the DNA molecule . The localization length and the DOS change as a result of the change in electron wave phase due to magnetic field. The change is observed at both temperature used in the study, but the change at lower temperature is larger than the one at higher temperature. Thermally agitated vibrational twisting motion perturbs electron motion in the DNA molecule such that the influence of magnetic field on the localization length and the DOS of electron at higher temperature becomes smaller.
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