The significance of thermodynamic models in the accuracy improvement of RNA secondary structure prediction using permutation-based simulated annealing

Abstract

Ribonucleic acid, a single stranded linear molecule, is essential to all biological systems. Different regions of the same RNA strand will fold together via base pair interactions to make intricate secondary and tertiary structures that guide crucial homeostatic processes in living organisms. Since the structure of RNA molecules is key to their function, algorithms for the prediction of RNA structure are of great value. This paper discusses significant improvements made to <i>SARNA-Predict</i>, an RNA secondary structure prediction algorithm based on Simulated Annealing (SA). One major improvement is the incorporation of a sophisticated thermodynamic model (<i>efn2</i>). This model is used by <i>mfold</i> to rank sub-optimal structures, but cannot be used directly by <i>mfold</i> during the structure prediction. Experiments on eight individual known structures from four RNA classes (5S rRNA, Group I intron 23S rRNA, Group I intron 16S rRNA and 16S rRNA) were performed. The data demonstrate the robustness and the effectiveness of our improved prediction algorithm. The new algorithm shows results which surpass the dynamic programming algorithm <i>mfold</i> in terms of prediction accuracy on all tested structures.

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