Coarse Graining RNA Nanostructures for Molecular Dynamics Simulations

Abstract

A series of coarse-grained models have been developed for the study of the molecular dynamics of RNA nanostructures. The models in the series have one to three beads per nucleotide and include different amounts of detailed structural information. Such a treatment allows us to reach, for the systems of thousands of nucleotides, a time scale of microseconds (i.e. by three orders of magnitude longer than in the full atomistic modelling) and thus to enable simulations of large RNA polymers in the context of bionanotechnology. We find that the 3-beads-per-nucleotide models, described by a set of just a few universal parameters, are able to describe different RNA conformations and are comparable in structural precision to the models where detailed values of the backbone P-C4' dihedrals taken from a reference structure are included. These findings are discussed in the context of the RNA conformation classes.

References in corpus (3)

• Mechanical unfolding of RNA: From hairpins to structures with internal multiloops
• The self-assembly of DNA Holliday junctions studied with a minimal model
• Deriving effective mesoscale potentials from atomistic simulations

Cited by in corpus (5)

• Structural, mechanical and thermodynamic properties of a coarse-grained DNA model
• A nucleotide-level coarse-grained model of RNA
• A coarse-grained model with implicit salt for RNAs: predicting 3D structure, stability and salt effect
• RNA structure prediction: progress and perspective
• DNA nanotechnology: understanding and optimisation through simulation