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Journal Articles Algorithms for Molecular Biology Year : 2023

Mono-valent salt corrections for RNA secondary structures in the ViennaRNA package

Abstract

Background: RNA features a highly negatively charged phosphate backbone that attracts a of cloud counter-ions that reduce the electrostatic repulsion in a concentration dependent manner. Ion concentrations thus have a large influence on folding and stability of RNA structures. Despite their well-documented effects, salt effects are not handled by currently available secondary stucture prediction algorithms. Combining Debye-Hückel potentials for line charges and Manning's counter-ion condensation theory, Einert et al. [Biophys. J. 100: 2745-2753 (2011)] modeled the energetic effects contributions monovalent cations on loops and helices. Results: The model of Einert et al. is adapted to match the structure of the dynamic programming recursion of RNA secondary structure prediction algorithms. An empirical term describing the dependence salt dependence of the duplex initiation energy is added to improve co-folding predictions for two or more RNA strands. The slightly modified model is implemented in the ViennaRNA package in such way that only the energy parameters but not the algorithmic structure is affected. A comparison with data from the literature show that predicted free energies and melting temperatures are in reasonable agreement with experiments. Conclusion: The new feature in the ViennaRNA package makes it possible to study effects of salt concentrations on RNA folding in a systematic manner. Strictly speaking, the model pertains only to mono-valent cations, and thus covers the most important parameter, i.e., the NaCl concentration. It remains a question for future research to what extent unspecific effects of bi-and tri-valent cations can be approximated in a similar manner. Availability: Corrections for the concentration of monovalent cations are available in the ViennaRNA package starting from version 2.6.0.
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Dates and versions

hal-04062134 , version 1 (07-04-2023)
hal-04062134 , version 2 (19-09-2023)

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Hua-Ting Yao, Ronny Lorenz, Ivo L Hofacker, Peter F Stadler. Mono-valent salt corrections for RNA secondary structures in the ViennaRNA package. Algorithms for Molecular Biology, 2023, 18, pp.8. ⟨10.1186/s13015-023-00236-0⟩. ⟨hal-04062134v2⟩
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