Thanks to access to large-scale computational resources, we are now able to reliably assess and validate the performence of atomistic force fields for RNA in a reproducible manner that fully elucidates the conformational ensembles of tetranucleotides and RNA tetraloops. Enabled by the strong performance of the AMBER molecular dynamics engine on GPUs and the optimization of multi-dimensional replica exchange protocols we are exposing deficiencies on a number of the popular RNA force fields in wide use.

Reproducibilty and convergence in the assessment, validation and improvement of force fields for RNA

249th National Meeting (2015)

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