KGSrna: efficient 3D kinematics-based sampling for nucleic acids

Research output: Chapter in Book/Report/Conference proceedingArticle in proceedingsResearchpeer-review

  • Rasmus Fonseca
  • Henry van den Bedem
  • Julie Bernauer
Noncoding ribonucleic acids (RNA) play a critical role in a wide variety of cellular processes, ranging from regulating gene expression to post-translational modification and protein synthesis. Their activity is modulated by highly dynamic exchanges between three-dimensional conformational substates, which are difficult to characterize experimentally and computationally. Here, we present an innovative, entirely kinematic computational procedure to efficiently explore the native ensemble of RNA molecules. Our procedure projects degrees of freedom onto a subspace of conformation space defined by distance constraints in the tertiary structure. The dimensionality reduction enables efficient exploration of conformational space. We show that the conformational distributions obtained with our method broadly sample the conformational landscape observed in NMR experiments. Compared to normal mode analysis-based exploration, our procedure diffuses faster through the experimental ensemble while also accessing conformational substates to greater precision. Our results suggest that conformational sampling with a highly reduced but fully atomistic representation of noncoding RNA expresses key features of their dynamic nature.
Original languageEnglish
Title of host publicationResearch in Computational Molecular Biology : 19th Annual International Conference, RECOMB 2015, Warsaw, Poland, April 12-15, 2015, Proceedings
EditorsTeresa Przytycka
Number of pages16
PublisherSpringer
Publication date2015
Pages80-95
ISBN (Print)978-3-319-16705-3
ISBN (Electronic)978-3-319-16706-0
DOIs
Publication statusPublished - 2015
EventAnnual International Conference, RECOMB 2015 - Warsaw, Poland
Duration: 12 Apr 201515 Apr 2015
Conference number: 19

Conference

ConferenceAnnual International Conference, RECOMB 2015
Nummer19
LandPoland
ByWarsaw
Periode12/04/201515/04/2015
SeriesLecture Notes in Bioinformatics
ISSN1611-3349

ID: 142175402