Multiscale modelling reveals higher charge transport efficiencies of DNA relative to RNA independent of mechanism

被引：12

作者：

Aggarwal, Abhishek ^{[1
]}

Bag, Saientan ^{[1
]}

Venkatramani, Ravindra ^{[2
]}

Jain, Manish ^{[1
]}

Maiti, Prabal K. ^{[1
]}

机构：

[1] Indian Inst Sci, Dept Phys, Ctr Condensed Matter Theory, Bangalore 560012, Karnataka, India

[2] Tata Inst Fundamental Res, Dept Chem Sci, Mumbai 400005, Maharashtra, India

来源：

NANOSCALE | 2020年 / 12卷 / 36期

关键词：

ELECTRON-TRANSFER; FORCE-FIELD; CONDUCTANCE; BACKBONE; OLIGONUCLEOTIDES; POLYMORPHISM; PARAMETERS; MIGRATION; DUPLEXES; SYSTEMS;

D O I：

10.1039/d0nr02382e

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

In this study, we compare the charge transport properties of multiple double-stranded (ds)RNA sequences with corresponding dsDNA sequences. Recent studies have presented a contradictory picture of relative charge transport efficiencies in A-form DNA : RNA hybrids and dsDNA. Using a multiscale modelling framework, we compute conductance of dsDNA and dsRNA using Landauer formalism in the coherent limit and Marcus-Hush theory in the incoherent limit. We find that dsDNA conducts better than dsRNA in both the charge transport regimes. Our analysis shows that the structural differences in the twist angle and slide of dsDNA and dsRNA are the main reasons behind the higher conductance of dsDNA in the incoherent hopping regime. In the coherent limit however, for the same base pair length, the conductance of dsRNA is higher than that of dsDNA for the morphologies where dsRNA has a smaller end-to-end length relative to that of dsDNA.

引用

页码：18750 / 18760

页数：11

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[71] Microsecond Simulation of Electron Transfer in DNA: Bottom-Up Parametrization of an Efficient Electron Transfer Model Based on Atomistic Details [J].