The molecules of the ribonucleic acid (RNA) perform a variety of vital roles in all living cells. Their biological function depends on their structure and dynamics, both of which are difficult to experimentally determine but can be theoretically inferred based on the RNA sequence. SimRNA is one of the computational methods for molecular simulations of RNA 3D structure formation. The method is based on a simplified (coarse-grained) representation of nucleotide chains, a statistically derived model of interactions (statistical potential), and the Monte Carlo method as a conformational sampling scheme.The current version of SimRNA (3.22) is able to predict basic topologies of RNA molecules with sizes up to about 50-70 nucleotides, based on their sequences only, and larger molecules if supplied with appropriate distance restraints. The user can specify various types of restraints, including secondary structure, pairwise atom-atom distances, and positions of atoms. SimRNA can be also used for studying systems composed of several chains of RNA. SimRNA is a folding simulations method, thus it allows for examining folding pathways, getting an approximate view of the energy landscapes.
Keywords: Coarse-grained models; De novo modeling; Monte Carlo simulations; RNA folding simulation; RNA structure; Replica Exchange simulations; Restraints supported modeling; Statistical potentials.