Force field descriptions of RNA structure and dynamics are lagging behind proteins, in part due to their high charge and high conformational variability. Current force fields have shown imprecise descriptions of the electrostatics and solvation of RNA in simulations with very complete sampling. This limits the usefulness of computational models. In addition to affecting predictive models, poor force field descriptions affect the conformational fit to experimental data. In this work, we use an iterative approach based on high resolution small-and- wide angle scattering (SAXS/WAXS), solution NMR data, and computational modeling to refine force fields for use in both theoretical and experimental applications.

Improving force field accuracy and structure determination of RNA by a combined computational and experimental approach

254th National Meeting (2017)

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