Boltzmann probability of RNA structural neighbors and riboswitch detection

Motivation: We describe algorithms implemented in a new software package, RNAbor, to investigate structures in a neighborhood of an input secondary structure S of an RNA sequence s. The input structure could be the minimum free energy structure, the secondary structure obtained by analysis of the X- ray structure or by comparative sequence analysis, or an arbitrary intermediate structure. Results: A secondary structure T of s is called a delta-neighbor of S if T and S differ by exactly delta base pairs. RNAbor computes the number ( N-delta),the Boltzmann partition function (Z(delta)) and the minimum free energy (MFE delta) and corresponding structure over the collection of all delta-neighbors of S. This computation is done simultaneously for all delta <= m, in run time O ( mn(3)) and memory O( mn(2)), where n is the sequence length. We apply RNAbor for the detection of possible RNA conformational switches, and compare RNAbor with the switch detection method paRNAss. We also provide examples of how RNAbor can at times improve the accuracy of secondary structure prediction. Availability: http://bioinformatics.bc.edu/clotelab/RNAbor/ Contact: clote@bc.edu Supplementary information: Supplementary data are available at Bioinformatics online.