A topological framework for signed permutations

In this paper we present a topological framework for studying signed permutations and their reversal distance. As a result we can give an alternative approach and interpretation of the Hannenhalli-Pevzner formula for the reversal distance of signed permutations. Our approach utlizes the Poincare dual, upon which reversals act in a particular way and obsoletes the notion of padding of the signed permutations. To this end we construct a bijection between signed permutations and an equivalence class of particular fatgraphs, called $pi$-maps, and analyze the action of reversals on the latter. We show that reversals act via either slicing, gluing or half-flipping of external vertices, which implies that any reversal changes the topological genus by at most one. Finally we revisit the Hannenhalli-Pevzner formula employing orientable and non-orientable, irreducible, $pi$-maps.

Shapes of topological RNA structures

A topological RNA structure is derived from a diagram and its shape is obtained by collapsing the stacks of the structure into single arcs and by removing any arcs of length one. Shapes contain key topological, information and for fixed topological genus there exist only finitely many such shapes. We shall express topological RNA structures as unicellular maps, i.e. graphs together with a cyclic ordering of their half-edges. In this paper we prove a bijection of shapes of topological RNA structures. We furthermore derive a linear time algorithm generating shapes of fixed topological genus. We derive explicit expressions for the coefficients of the generating polynomial of these shapes and the generating function of RNA structures of genus $g$. Furthermore we outline how shapes can be used in order to extract essential information of RNA structure databases.

On the combinatorics of sparsification

Background: We study the sparsification of dynamic programming folding algorithms of RNA structures. Sparsification applies to the mfe-folding of RNA structures and can lead to a significant reduction of time complexity. Results: We analyze the sparsification of a particular decomposition rule, $Lambda^*$, that splits an interval for RNA secondary and pseudoknot structures of fixed topological genus. Essential for quantifying the sparsification is the size of its so called candidate set. We present a combinatorial framework which allows by means of probabilities of irreducible substructures to obtain the expected size of the set of $Lambda^*$-candidates. We compute these expectations for arc-based energy models via energy-filtered generating functions (GF) for RNA secondary structures as well as RNA pseudoknot structures. For RNA secondary structures we also consider a simplified loop-energy model. This combinatorial analysis is then compared to the expected number of $Lambda^*$-candidates obtained from folding mfe-structures. In case of the mfe-folding of RNA secondary structures with a simplified loop energy model our results imply that sparsification provides a reduction of time complexity by a constant factor of 91% (theory) versus a 96% reduction (experiment). For the full loop-energy model there is a reduction of 98% (experiment).

Topology of RNA-RNA interaction structures

The topological filtration of interacting RNA complexes is studied and the role is analyzed of certain diagrams called irreducible shadows, which form suitable building blocks for more general structures. We prove that for two interacting RNAs, called interaction structures, there exist for fixed genus only finitely many irreducible shadows. This implies that for fixed genus there are only finitely many classes of interaction structures. In particular the simplest case of genus zero already provides the formalism for certain types of structures that occur in nature and are not covered by other filtrations. This case of genus zero interaction structures is already of practical interest, is studied here in detail and found to be expressed by a multiple context-free grammar extending the usual one for RNA secondary structures. We show that in $O(n^6)$ time and $O(n^4)$ space complexity, this grammar for genus zero interaction structures provides not only minimum free energy solutions but also the complete partition function and base pairing probabilities.

Folding 3-noncrossing RNA pseudoknot structures

In this paper we present a selfcontained analysis and description of the novel {it ab initio} folding algorithm {sf cross}, which generates the minimum free energy (mfe), 3-noncrossing, $sigma$-canonical RNA structure. Here an RNA structure is 3-noncrossing if it does not contain more than three mutually crossing arcs and $sigma$-canonical, if each of its stacks has size greater or equal than $sigma$. Our notion of mfe-structure is based on a specific concept of pseudoknots and respective loop-based energy parameters. The algorithm decomposes into three parts: the first is the inductive construction of motifs and shadows, the second is the generation of the skeleta-trees rooted in irreducible shadows and the third is the saturation of skeleta via context dependent dynamic programming routines.