title: Predicting structure and stability for RNA complexes with intermolecular loop-loop base-pairing.
abstract: RNA loop-loop interactions are essential for genomic RNA dimerization and regulation of gene expression. In this article, a statistical mechanics-based computational method that predicts the structures and thermodynamic stabilities of RNA complexes with loop-loop kissing interactions is described. The method accounts for the entropy changes for the formation of loop-loop interactions, which is a notable advancement that other computational models have neglected. Benchmark tests with several experimentally validated systems show that the inclusion of the entropy parameters can indeed improve predictions for RNA complexes. Furthermore, the method can predict not only the native structures of RNA/RNA complexes but also alternative metastable structures. For instance, the model predicts that the SL1 domain of HIV-1 RNA can form two different dimer structures with similar stabilities. The prediction is consistent with experimental observation. In addition, the model predicts two different binding sites for hTR dimerization: One binding site has been experimentally proposed, and the other structure, which has a higher stability, is structurally feasible and needs further experimental validation.
authors.affiliation: Department of Physics and Department of Biochemistry, University of Missouri, Columbia, Missouri 65211, USA.
authors.forename: Song
authors.initials: S
authors.lastname: Cao
authors.affiliation: Department of Physics and Department of Biochemistry, University of Missouri, Columbia, Missouri 65211, USA.
authors.forename: Xiaojun
authors.initials: X
authors.lastname: Xu
authors.affiliation: Department of Physics and Department of Biochemistry, University of Missouri, Columbia, Missouri 65211, USA.
authors.forename: Shi-Jie
authors.initials: SJ
authors.lastname: Chen
mesh_terms: D020029:Base Pairing / Q000235:genetics*; D001665:Binding Sites / Q000235:genetics; D003198:Computer Simulation; D019281:Dimerization; D019277:Entropy; D015497:HIV-1 / Q000235:genetics; D008958:Models, Molecular; D009690:Nucleic Acid Conformation; D020871:RNA Stability / Q000235:genetics*; D012367:RNA, Viral / Q000737:chemistry* / Q000235:genetics*; D013816:Thermodynamics
chemical_list: D012367:RNA, Viral
keywords: folding thermodynamics; statistical mechanical model; structure prediction
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