Double-stranded DNA (dsDNA) and dsRNA hold great promises in molecular electronics. We characterize the charge transport properties of dsRNA for different sequences and compare them with similar sequences of dsDNA in two extreme charge transport regimes – incoherent charge hopping regime and coherent electron transport regime. We find that the relative conductance of A-form dsRNA and B-form dsDNA depends on the mechanism of charge transport. This is attributed to various structural differences in dsDNA and dsRNA. We also study the effect of stretching and propose a method to detect the conformational changes using electrical measurements. Despite the twist-stretch coupling of dsRNA and dsDNA being different under external force, dsRNA shows similar structural polymorphism to dsDNA under different pulling protocols. Using the dsRNA morphology from pulling MD simulations, we use a multiscale method involving ab initio calculations and Kinetic Monte Carlo (KMC) simulations to estimate the conductance of dsRNA and find that the conformational changes drastically affect its conductance. We also present a machine learning (ML)-based model to calculate the electronic coupling between any two bases of dsDNA/dsRNA and bypass the computationally expensive first-principles calculations and use the NN-predicted electronic coupling values to compute the dsDNA/dsRNA conductance.

Studying and predicting the DNA/RNA conductance properties for molecular electronics applications

ACS Spring Meeting 2021

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.