Empirical Corrections to the Amber RNA Force Field with Target Metadynamics

@article{GilLey2016EmpiricalCT,
  title={Empirical Corrections to the Amber RNA Force Field with Target Metadynamics},
  author={Alejandro Gil-Ley and Sandro Bottaro and G. Bussi},
  journal={Journal of Chemical Theory and Computation},
  year={2016},
  volume={12},
  pages={2790 - 2798}
}
The computational study of conformational transitions in nucleic acids still faces many challenges. For example, in the case of single stranded RNA tetranucleotides, agreement between simulations and experiments is not satisfactory due to inaccuracies in the force fields commonly used in molecular dynamics simulations. We here use experimental data collected from high-resolution X-ray structures to attempt an improvement of the latest version of the AMBER force field. A modified metadynamics… Expand
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RNA force field with accuracy comparable to state-of-the-art protein force fields
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