A Moveable Feast. Molecular Modeling and Simulation Unraveling Cross-Talks Between RNA Structure and Its Biological Role

We highlight the role played by molecular modeling and simulation to unravel, at an atomistic and even electronic scale, the complex structural dynamic equilibrium assumed by RNA sequences, either cellular or viral. After pointing out the role played by specific RNA structures in regulating key biological functions, or in assuring either viral replication or immune system activation, we will show how computationally efficient multiscale approaches lead to the understanding of the fundamental biological processes, in terms of nucleic acid structural dynamic and their interaction with protein partners, and hence may be successfully used to rationally develop novel therapeutic approaches. By a selection of examples involving cellular and viral RNA, we will show that molecular modeling and simulation is nowadays assuming its role of a virtual microscope complementing and deepening the insight gained by structural and cellular biology.