Quantitative Comparison of Conformational Ensembles

Entropy

Kevin C. Wolfe¹ 

[1] id="af1-entropy-14-00213">Department of Mechanical Engineering, Johns Hopkins University, 3400 N. Charles Street, Baltimore, MD 21218, U

关键词: loop entropy;    Kullback-Leibler divergence;    Gaussian distributions;    elastic networks;   

DOI  :  10.3390/e14020213

来源: mdpi

【 摘 要 】

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.

【 授权许可】

CC BY   
© 2012 by the authors; licensee MDPI, Basel, Switzerland.