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arXiv 2502.00516cond-mat.soft
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转换突变与无序对沿B-DNA序列的电荷局域化和转移的影响

Influence of transition mutations and disorder on charge localization and transfer along B-DNA sequences

National and Kapodistrian University of Athens(雅典卡波季斯特里安大学)

Pavlos Banev, Anastasia Falliera, Constantinos Simserides

AI总结:

本文利用TB Wire与TB Fishbone Wire模型研究转换突变及π路径、骨架无序对B-DNA电荷局域化和转移的影响,表明二者均会增强局域化并抑制转移。

摘要:

我们阐明了转换突变和无序对沿B-DNA序列的电荷局域化与转移的影响。均聚物最适合电荷转移(参见文献\cite{LVBMS:2018, MLTS:2019})。因此,我们将均聚物序列视为无缺陷序列,随后对其进行扰动,引入转换突变和无序。我们排除了通过骨架进行电荷转移的可能性,该问题将很快在另一项工作中讨论。我们采用Tight Binding(TB,紧束缚)Wire模型研究转换突变的影响,并采用TB Fishbone Wire模型评估源自π路径或骨架的无序的影响。对于TB Wire参数,我们采用文献\cite{MLS:2023}中建立的参数化;该文献使用了另一种原子尺度的TB模型,并考虑了所有原子的全部价轨道。我们计算HOMO和LUMO区域的本征能量与本征向量、参与比(衡量每个本征态局域化程度的指标)、在每个位点找到载流子的含时概率、每个位点的时间平均概率,以及位点间的平均转移率。若涉及突变位点的TB参数相对于原始参数发生显著改变,则转换突变会从参与比角度增强局域化,并从平均概率和转移率角度阻碍电荷转移。无序会导致参与比发生严重改变,即局域化增强。本征能量、各位点的平均概率以及转移率也会出现相关变化。

英文摘要:

We illuminate the influence of transition mutations and disorder on charge localization and transfer along B-DNA sequences. Homopolymers are the best for charge transfer (cf. Refs.~ \cite{LVBMS:2018, MLTS:2019}). Hence, we consider as flawless a homopolymer sequence and then disturb it, introducing transition mutations and disorder. We exclude the possibility of charge transfer via the backbone that will be addressed soon in another work. We employ the Tight Binding (TB) Wire model to study the influence of transition mutations and the TB Fishbone Wire model to evaluate the influence of disorder emanating either from the $π$ path or from the backbone. For the TB Wire parameters, we employ the parametrization created in Ref.~\cite{MLS:2023}, where another TB at atomic level was used, considering all valence orbitals of all atoms. We calculate the HOMO and LUMO regime eigenenergies and eigenvectors, the participation ratio (a measure of the localization of each eigenstate), the time-dependent probability to find the carrier at each site, the mean over time probability at each site, and the mean transfer rate from site to site. Transition mutations increase localization in terms of participation ratio and impede charge transfer in terms of mean probability and transfer rates, provided the TB parameters involving mutated sites are significantly modified relative to the original. Disorder leads to severe modifications of participation ratios, i.e., increase of localization. Relevant changes occur on eigenenergies, mean probabilities at each site, and transfer rates.

机构、总结、中文摘要均由AI分析而来,可能存在错误,请以论文正文为准。

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