Elastic network models of nucleic acids flexibility

Piotr Setny, Martin Zacharias

Research output: Contribution to journalArticlepeer-review

25 Scopus citations

Abstract

Elastic network models (ENMs) are a useful tool for describing large scale motions in protein systems. While they are well validated in the context of proteins, relatively little is known about their applicability to nucleic acids, whose different architecture does not necessarily warrant comparable performance. In this study we thoroughly evaluate and optimize the efficiency of popular ENMs for capturing RNA and DNA flexibility. We also introduce two alternative models in which the strength of elastic connections at a coarse-grained level is governed by distance distribution at atomic resolution. For each of the considered ENMs we report the optimal length of spring connections as well as the scaling of elastic force constants that provides the best agreement of vibrational frequencies with normal modes based on atomic force field. In order to determine the absolute values of force constants we introduce a novel method based on the overlap of pseudoinverse of Hessian matrices.

Original languageEnglish
Pages (from-to)5460-5470
Number of pages11
JournalJournal of Chemical Theory and Computation
Volume9
Issue number12
DOIs
StatePublished - 10 Dec 2013
Externally publishedYes

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