NARall: a novel tool for reconstruction of the all-atom structure of nucleic acids from heavily coarse-grained model

Nucleic acids are one of the most important cellular components. These molecules have been studied both experimentally and theoretically. As all-atom simulations are still limited to short time scales, coarse-grain modeling allows to study of those molecules on a longer time scale. Nucleic-Acid united RESidue (NARES-2P) is a low-resolution coarse-grained model with two centers of interaction per repeating unit. It has been successfully applied to study DNA self-assembly and telomeric properties. This force field enables the study of nucleic acids Behavior on a long time scale but lacks atomistic details. In this article, we present new software to reconstruct atomistic details from the NARES-2P model. It has been applied to RNA pseudoknot, nucleic acid four-way junction, G-quadruplex and DNA duplex converted to NARES-2P model and back. Moreover, it was applied to DNA structure folded and self-assembled with NARES-2P.

Automated summary

Nucleic acids are essential cellular components that have been studied using both experimental and theoretical approaches. Coarse-grain modeling, such as the NARES-2P model, allows for the study of nucleic acids on a longer time scale. This article presents a new software that reconstructs atomistic details from the NARES-2P model, which has been successfully applied to study various nucleic acid structures and behaviors.