An important step to assess and validate force field performance for biomolecular simulations is to adequately compare to experimental data. Traditionally, advancements in nucleic acid force fields have lagged behind proteins, due in part to the high conformational variability of nucleic acids in general, and RNA in particular. In this work we will compare current RNA force fields' ability to reproduce experimental NMR data, including tetranucleotide and tetraloop structure ensembles. Additionally, we show how simulation aids in our understanding of biological systems where experimental NMR data fall short, requiring re-refinement of an RNA stem loop structure. The results of these studies will show how the current state of RNA force fields can help resolve ambiguous data, as well as how they can be improved.

Computational studies of RNA dynamics: Evaluating force field accuracy

248th National Meeting (2014)

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