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

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.

journal_name

Nucleic Acids Res

journal_title

Nucleic acids research

authors

Pinamonti G,Bottaro S,Micheletti C,Bussi G

doi

10.1093/nar/gkv708

subject

Has Abstract

pub_date

2015-09-03 00:00:00

pages

7260-9

issue

15

eissn

0305-1048

issn

1362-4962

pii

gkv708

journal_volume

43

pub_type

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