Key result
A parallel implementation of the Wuchty algorithm with additional experimental filters enabled the exploration of a 5 kcal/mol energy window for the 1,058-nucleotide STMV RNA sequence.
The parallelized Wuchty algorithm with additional experimental filters significantly improves computational speed and memory usage for exploring RNA conformational space.
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Accelerates RNA conformational sampling in silico; leaves open translation to cardiovascular RNA targets.
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.
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Stone et al. (2015) studied RNA structure prediction. Parallel Wuchty Algorithm vs. Original Wuchty Algorithm was evaluated. A parallel implementation of the Wuchty algorithm with additional experimental filters enabled the exploration of a 5 kcal/mol energy window for the 1,058-nucleotide STMV RNA sequence.
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