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Oxford University Press, Nucleic Acids Research, 15(43), p. 7260-7269, 2015

DOI: 10.1093/nar/gkv708

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Elastic network models for RNA: a comparative assessment with molecular dynamics and SHAPE experiments

Journal article published in 2015 by Giovanni Pinamonti, Sandro Bottaro ORCID, Cristian Micheletti, Giovanni Bussi
This paper is made freely available by the publisher.
This paper is made freely available by the publisher.

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Abstract

Elastic network models (ENMs) are valuable and efficient tools for characterizing the collective internal dynamics of proteins based on the knowledge of their native structures. The increasing evidence that the biological functionality of RNAs is often linked to their innate internal motions, poses the question of whether ENM approaches can be successfully extended to this class of biomolecules. This issue is tackled here by considering various families of elastic networks of increasing complexity applied to a representative set of RNAs. The fluctuations predicted by the alternative ENMs are stringently validated by comparison against extensive molecular dynamics simulations and SHAPE experiments. We find that simulations and experimental data are systematically best reproduced by either an all-atom or a three-beads-per-nucleotide representation (sugar-base-phosphate), with the latter arguably providing the best balance of accuracy and computational complexity. ; Comment: This article has been accepted for publication in Nucleic Acids Research Published by Oxford University Press