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A smooth, fully differentiable torsion angle statistical potential for the RNA backbone

Friday, November 08, 2013 — Poster Session IV

2:00 p.m. – 4:00 p.m.

FAES Academic Center (Upper-Level Terrace)




  • G.A. Bermejo
  • G.M. Clore
  • C.D. Schwieters


We develop a statistical potential involving the torsion angles in the backbone of RNA. First, a database of RNA X-ray structures is filtered by resolution, B-factor, and atomic clashes, among other criteria. A set of torsion angle probability densities is subsequently extracted from the quality-filtered crystallographic conformations via adaptive kernel density estimation. For each probability density, a grid with energy values (the negative logarithm of the density) is constructed, and fed to a cubic interpolation routine from which energy values and forces are readily obtained for the entire torsion angle space. Thus, the potential is amenable to molecular dynamics calculations, which is tested on the NMR-based determination of several RNA folds.

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