Comparing Conformational Ensembles Using the Kullback–Leibler Divergence Expansion
نویسندگان
چکیده
منابع مشابه
Quantitative Comparison of Conformational Ensembles
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 informa...
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ژورنال
عنوان ژورنال: Journal of Chemical Theory and Computation
سال: 2012
ISSN: 1549-9618,1549-9626
DOI: 10.1021/ct300008d