title: A parallel implementation of the Wuchty algorithm with additional experimental filters to more thoroughly explore RNA conformational space.
abstract: We present new modifications to the Wuchty algorithm in order to better define and explore possible conformations for an RNA sequence. The new features, including parallelization, energy-independent lonely pair constraints, context-dependent chemical probing constraints, helix filters, and optional multibranch loops, provide useful tools for exploring the landscape of RNA folding. Chemical probing alone may not necessarily define a single unique structure. The helix filters and optional multibranch loops are global constraints on RNA structure that are an especially useful tool for generating models of encapsidated viral RNA for which cryoelectron microscopy or crystallography data may be available. The computations generate a combinatorially complete set of structures near a free energy minimum and thus provide data on the density and diversity of structures near the bottom of a folding funnel for an RNA sequence. The conformational landscapes for some RNA sequences may resemble a low, wide basin rather than a steep funnel that converges to a single structure.
authors.affiliation: Department of Chemistry and Biochemistry, University of Oklahoma, Norman, Oklahoma, United States of America; Department of Microbiology and Plant Biology, University of Oklahoma, Norman, Oklahoma, United States of America.
authors.forename: Jonathan W
authors.initials: JW
authors.lastname: Stone
authors.affiliation: Department of Chemistry and Biochemistry, University of Oklahoma, Norman, Oklahoma, United States of America; Department of Microbiology and Plant Biology, University of Oklahoma, Norman, Oklahoma, United States of America.
authors.forename: Samuel
authors.initials: S
authors.lastname: Bleckley
authors.affiliation: Department of Chemistry and Biochemistry, University of Oklahoma, Norman, Oklahoma, United States of America; Department of Microbiology and Plant Biology, University of Oklahoma, Norman, Oklahoma, United States of America.
authors.forename: Sean
authors.initials: S
authors.lastname: Lavelle
authors.affiliation: Department of Chemistry and Biochemistry, University of Oklahoma, Norman, Oklahoma, United States of America; Department of Microbiology and Plant Biology, University of Oklahoma, Norman, Oklahoma, United States of America.
authors.forename: Susan J
authors.initials: SJ
authors.lastname: Schroeder
mesh_terms: D000465:Algorithms; D003198:Computer Simulation; D008958:Models, Molecular; D012313:RNA / Q000737:chemistry* / Q000235:genetics; D059370:RNA Folding; D017423:Sequence Analysis, RNA; D012984:Software
chemical_list: D012313:RNA