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. 2014 Oct 27;15(Suppl 7):S5. doi: 10.1186/1471-2164-15-S7-S5

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Copyright © 2014 Costa et al.; licensee BioMed Central Ltd.

This is an Open Access article distributed under the terms of the Creative Commons Attribution License (http://creativecommons.org/licenses/by/4.0), which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. The Creative Commons Public Domain Dedication waiver (http://creativecommons.org/publicdomain/zero/1.0/) applies to the data made available in this article, unless otherwise stated.

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Principal component analysis of RH-IN PR complexes. A: The conformational sampling of WT (left) and M36I (right) PR in complex with RH-IN substrate was projected along the first two principal components fore each transient conformer. The color code represents the temporal sequence of frames (0-10 ns: black, 10-20 ns: cyan, 20-30 ns: blue, 30-40 ns: green and 40-50 ns: red). B: the free energy landscape (FEL) analysis and representative structures from the WT (left) and M36I (right) MD trajectories. The FELs were obtained using the projections of PR C-alpha atoms position vectors onto the first two principal components as reaction coordinates. Free energy values calculated from the density of distribution are given in kcal/mol as indicated by the color bar.