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. 2013 Jul 5;8(7):e68023. doi: 10.1371/journal.pone.0068023

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© 2013 Song, Zhu

This is an open-access article distributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are properly credited.

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The free energy was defined along a conformational pathway (see Methods), and calculated from the umbrella-sampling simulations. The plotted error bars are for the free energy difference with respect to the first umbrella window at α = 0, estimated from the statistical uncertainties in the mean coordinate [40]. The green and red dashed lines indicate the projected locations of the open and closed crystal structures, respectively.

Inline graphic — The free energy was defined along a conformational pathway (see Methods), and calculated from the umbrella-sampling simulations. The plotted error bars are for the free energy difference with respect to the first umbrella window at α = 0, estimated from the statistical uncertainties in the mean coordinate [40]. The green and red dashed lines indicate the projected locations of the open and closed crystal structures, respectively.