Improved reliability, accuracy and quality in automated nmr structure calculation with aria

HIGHLIGHTS

  • who: Fabien Mareuil from the Institut Pasteur, rue du Dr Roux, Paris , France have published the research: Improved reliability, accuracy and quality in automated NMR structure calculation with ARIA, in the Journal: (JOURNAL)
  • what: The authors propose two modifications of the ARIA protocol: the softening of the force field together with adapted hydrogen radii which is meaningful in the context of the log-harmonic potential with Bayesian weighting a procedure that automatically adjusts the violation tolerance used in the selection of active restraints based on the fitting of the structure to the input data sets . . .

     

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