Quantitative comparison of conformational ensembles

DOI10.3390/E14020213MaRDI QIDQ405988zbMATH OpenOpenAlexFDO

Authors Kevin C. Wolfe, Gregory S. Chirikjian

Publication date 8 September 2014

Published in Entropy (Search for Journal in Brave)

Full work available at URL https://doi.org/10.3390/e14020213

zbMATH Keywords

elastic networksGaussian distributionsKullback-Leibler divergenceloop entropy

Mathematics Subject Classification ID

Biochemistry, molecular biology (92C40) Measures of information, entropy (94A17)

Review text

Summary: 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.

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(1)

• A statistical measure of association and a series expansion of chain conformations

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