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. 2015 May 27;2:20. doi: 10.3389/fmolb.2015.00020

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Copyright © 2015 Craveur, Joseph, Esque, Narwani, Noël, Shinada, Goguet, Leonard, Poulain, Bertrand, Faure, Rebehmed, Ghozlane, Swapna, Bhaskara, Barnoud, Téletchéa, Jallu, Cerny, Schneider, Etchebest, Srinivasan, Gelly and de Brevern.

This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) or licensor are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms.

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Integrin Calf-1 domain simulation analyses using GSATools. (A) shows the structural alphabet distribution during the simulation, i.e., the sequence profile of the alignment, (B) the transition probability matrix for the transitions between SA letters, which reflect local conformational changes, (C) the Mutual Information (MI) matrix describing the correlation of local conformational changes among the protein's fragments, (D) the Shannon entropy per position, and (E) the graph representation of the correlated local motions from the MI matrix, with the eigenvector centrality, which describes the relative importance of the nodes in the network. (F) Is a visualization created by the program PyMOL (http://www.pymol.org, Delano, 2013) of the two most important peaks underlined by (E).