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Entropy 2012, 14(2), 213-232; doi:10.3390/e14020213

Quantitative Comparison of Conformational Ensembles

 and *
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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Abstract: 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.
Keywords: loop entropy; Kullback-Leibler divergence; Gaussian distributions; elastic networks loop entropy; Kullback-Leibler divergence; Gaussian distributions; elastic networks
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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MDPI and ACS Style

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

AMA Style

Wolfe KC, Chirikjian GS. Quantitative Comparison of Conformational Ensembles. Entropy. 2012; 14(2):213-232.

Chicago/Turabian Style

Wolfe, Kevin C.; Chirikjian, Gregory S. 2012. "Quantitative Comparison of Conformational Ensembles." Entropy 14, no. 2: 213-232.

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