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首页> 外文期刊>The journal of physical chemistry, B. Condensed matter, materials, surfaces, interfaces & biophysical >Environmental effect on the relative contribution of the charge-transfer mechanisms within a short DNA sequence
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Environmental effect on the relative contribution of the charge-transfer mechanisms within a short DNA sequence

机译：环境对短DNA序列中电荷转移机制相对贡献的影响

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摘要

Time evolution of the charge-transfer site population is studied in a short DNA sequence to determine the type of governing charge-transfer mechanism. The system consists of a 5'-GAGGG-3' nucleobase sequence coupled with a dissipative bath that represents the DNA phosphate backbone and solvents. Relative contribution of transfer mechanisms to the whole charge-transfer process has been obtained using the on-the-fly filtered propagator functional path integral method with the density matrix decomposition. Partial density matrixes of the incoherent hopping and coherent superexchange pathways as well as the full reduced density matrix have been evaluated and discussed for both debye and ohmic baths. It was found that the relative contribution of the transfer mechanisms is rather sensitive to the frequency-dependent environmental description.
机译：在短的DNA序列中研究电荷转移位点种群的时间演化，以确定控制电荷转移机制的类型。该系统由一个5'-GAGGG-3'核碱基序列与一个代表DNA磷酸骨架和溶剂的耗散浴组成。使用具有密度矩阵分解的动态过滤传播函数功能路径积分方法，已获得了转移机制对整个电荷转移过程的相对贡献。对于德拜和欧姆浴，已经评估并讨论了非相干跳跃和相干超交换路径的部分密度矩阵以及完全降低的密度矩阵。已经发现，传递机制的相对贡献对依赖于频率的环境描述相当敏感。

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