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Entropy 2012, 14(2), 213-232;

Quantitative Comparison of Conformational Ensembles

Department of Mechanical Engineering, Johns Hopkins University, 3400 N. Charles Street, Baltimore, MD 21218, USA
Author to whom correspondence should be addressed.
Received: 1 January 2012 / Revised: 27 January 2012 / Accepted: 3 February 2012 / Published: 10 February 2012
(This article belongs to the Special Issue Loop Entropy)
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A number of measures have been used in the structural biology literature to compare the shapes or conformations of biological macromolecules. However, the issue of how to compare two ensembles of conformations has received far less attention. Herein, the problem of how to quantitatively compare two such ensembles is addressed in several different ways using concepts from probability and information theory. Ultimately, such metrics could be used in the evaluation of structure-prediction algorithms and the analysis of how conformational mobility is inhibited by bound ligands. View Full-Text
Keywords: loop entropy; Kullback-Leibler divergence; Gaussian distributions; elastic networks loop entropy; Kullback-Leibler divergence; Gaussian distributions; elastic networks

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Wolfe, K.C.; Chirikjian, G.S. Quantitative Comparison of Conformational Ensembles. Entropy 2012, 14, 213-232.

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