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. 2019 Jan 6;24(1):188. doi: 10.3390/molecules24010188

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© 2019 by the authors.

Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).

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Effects of ligand binding on residue accessibility and centrality. Graphical mapping of structural regions making significant contribution to total binding free energy (shaded blue) onto plots of average L difference (green) and average BC difference (red). Change in residue accessibility (average L difference) and residue centrality (average BC difference) were obtained from calculations of SANC00132-free less SANC00132-bound values. For each metric, per residue means across both sets (set1 and set2) of experiments was initially calculated. (A) Hsp72, (B) Hsc70.