QUEEN (QUantitative Evaluation of Experimental Nmr restraints) is a new software for quantifying the information contained in the experimental NMR restraints. The method is based on a description of the structure in distance space and concepts derived from information theory. It allows for an objective description of the amount of available experimental information, which is shown to be related to the positional uncertainty of the NMR ensemble. The measure of information presented is not affected by redundancy in the experimental restraints.
Sander Nabuurs, firstname.lastname@example.org
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Sander B. Nabuurs, Chris A.E.M. Spronk, Elmar Krieger, Hans Maassen, Gert Vriend and Geerten W. Vuister (2003).
Quantitative evaluation of experimental NMR restraints.
J. Am. Chem. Soc. 125, 12026-12034.