学术文献库

Double-stranded DNA (dsDNA) has been established as an efficient medium for charge migration, bringing it to the forefront of the field of molecular electronics as well as biological research. The charge migration rate is controlled by the electronic couplings between the two nucleobases of DNA/RNA. These electronic couplings strongly depend on the intermolecular geometry and orientation. Estimating these electronic couplings for all the possible relative geometries of molecules using the computationally demanding first-principles calculations requires a lot of time as well as computation resources. In this article, we present a Machine Learning (ML) based model to calculate the electronic coupling between any two bases of dsDNA/dsRNA of any length and sequence and bypass the computationally expensive first-principles calculations. Using the Coulomb matrix representation which encodes the atomic identities and coordinates of the DNA base pairs to prepare the input dataset, we train a feedforward neural network model. Our NN model can predict the electronic couplings between dsDNA base pairs with any structural orientation with a MAE of less than 0.014 eV. We further use the NN predicted electronic coupling values to compute the dsDNA/dsRNA conductance.